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CAS 110964-79-9 4-Methylsulfonyl-2-nitrobenzoic Acid molecular structure lightbox
CAS RN: 110964-79-9

4-Methylsulfonyl-2-nitrobenzoic Acid

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250122 100g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250331 1kg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250512 25g In stock Shanghai Inquiry
Batchno.20250914 500g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260114 5g In stock Shanghai, Tianjin, Wuhan Inquiry
  • Product code: SSC-011858
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 10g, 25g, 5g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110964-79-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >97% 5 In Stock Shenzhen Inquiry
25g >97% 5 In Stock Beijing Inquiry
5g >97% 3 In Stock Shanghai Inquiry
100g >97% 3 In Stock Hong Kong Inquiry

110964-79-9 / 4-methylsulfonyl-2-nitrobenzoic acid

4-(methylsulfonyl)-2-nitrobenzoic acid | 2-nitro-4-methylsulfonylbenzoic acid | 4-methylsulfonyl-2-nitrobenzoic acid

Standard CAS: 110964-79-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110964-79-9
Multi CAS
Yes
Molecular Formula
C8H7NO6S
Molecular Weight
245.210000
Exact Mass
244.999408
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
QNOUABMNRMROSL-UHFFFAOYSA-N
Synonyms
4-(methylsulfonyl)-2-nitrobenzoic acid 2-nitro-4-methylsulfonylbenzoic acid 4-methylsulfonyl-2-nitrobenzoic acid Benzoic acid, 4-(methylsulfonyl)-2-nitro- EC 601-017-1

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.17
TPSA
114.58

LogP / Solubility

WLOGP
0.7
MLOGP
0.62
XLogP3
0.7
Consensus LogP
0.67
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (96.4%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501

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