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CAS 1249591-96-5 1-(2-Chlorophenyl)-2-(Methylsulfonyl)ethanol molecular structure lightbox
CAS RN: 1249591-96-5

1-(2-Chlorophenyl)-2-(Methylsulfonyl)ethanol

  • Product code: SSC-029349
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1249591-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Hong Kong Inquiry
0.25g ≥97% 5 In Stock Hong Kong Inquiry
1g ≥97% 5 In Stock Shanghai Inquiry
5g ≥97% 5 In Stock Beijing Inquiry

1249591-96-5 / 1-(2-chlorophenyl)-2-methylsulfonylethanol

Standard CAS: 1249591-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1249591-96-5
Multi CAS
No
Molecular Formula
C9H11ClO3S
Molecular Weight
234.700000
Exact Mass
234.011743
SMILES
CS(=O)(=O)CC(C1=CC=CC=C1Cl)O
InChI
InChI=1S/C9H11ClO3S/c1-14(12,13)6-9(11)7-4-2-3-5-8(7)10/h2-5,9,11H,6H2,1H3
InChIKey
LKUZWZSOBAZUTG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.12
TPSA
54.37

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.1
Consensus LogP
1.26
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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