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CAS 1127-35-1 3-OXO-2,3-DIHYDROBENZO[B]THIOPHENE 1,1-DIOXIDE molecular structure lightbox
CAS RN: 1127-35-1

3-OXO-2,3-DIHYDROBENZO[B]THIOPHENE 1,1-DIOXIDE

  • Product code: SSC-013042
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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: 5g, 10g, 25g, 1g, 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 1127-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 5 In Stock Shanghai Inquiry
10g >97% 5 In Stock Hong Kong Inquiry
25g >97% 5 In Stock Shanghai Inquiry
1g >97% 2 In Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Hong Kong Inquiry

1127-35-1 / 1,1-dioxo-1-benzothiophen-3-one

Benzo[b]thiophene-3(2H)-one 1,1-dioxide | Benzo(b)thiophene-3(2H)-one 1,1-dioxide | EINECS 214-429-8

Standard CAS: 1127-35-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1127-35-1
Multi CAS
Yes
Molecular Formula
C8H6O3S
Molecular Weight
182.200000
Exact Mass
182.003765
SMILES
C1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKey
LXCYNALXWGQUIK-UHFFFAOYSA-N
Synonyms
Benzo[b]thiophene-3(2H)-one 1,1-dioxide Benzo(b)thiophene-3(2H)-one 1,1-dioxide EINECS 214-429-8 DTXSID10150141 NSC 403326

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
Molar refractivity
42.83
TPSA
51.21

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
0.7
Consensus LogP
0.65
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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