(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide

C9H12ClNO5S2 — CID 134541612

IUPAC(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide
SMILESCS(=O)(=O)c1cc(Cl)ccc1[C@H](O)CS(N)(=O)=O
InChIInChI=1S/C9H12ClNO5S2/c1-17(13,14)9-4-6(10)2-3-7(9)8(12)5-18(11,15)16/h2-4,8,12H,5H2,1H3,(H2,11,15,16)/t8-/m1/s1
InChIKeyLZOAIGLBUNMALH-MRVPVSSYSA-N
MW313.78 g/mol
LogP0.07
Rot. Bonds4

About (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide

(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide (PubChem CID 134541612) has the molecular formula C9H12ClNO5S2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide
PubChem CID134541612
Molecular FormulaC9H12ClNO5S2
Molecular Weight313.78 g/mol
Exact Mass312.98
IUPAC Name(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide
SMILESCS(=O)(=O)c1cc(Cl)ccc1[C@H](O)CS(N)(=O)=O
InChIInChI=1S/C9H12ClNO5S2/c1-17(13,14)9-4-6(10)2-3-7(9)8(12)5-18(11,15)16/h2-4,8,12H,5H2,1H3,(H2,11,15,16)/t8-/m1/s1
InChIKeyLZOAIGLBUNMALH-MRVPVSSYSA-N
XLogP0.07
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-methylsulfonylphenol
CID 130032505
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
2-(5-chloro-2-methylsulfonylphenyl)propan-1-ol
CID 117374990
2-bromo-4-chloro-1-methylsulfonylbenzene
CID 75487839
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfonylethanol
CID 106765069
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene
CID 122676963
2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
CID 117411443
(2R)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide;(2S)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 146401594
5-chloro-2-(1,2-diaminoethyl)phenol
CID 55273354
[2-hydroxy-2-(3-hydroxy-4-methylsulfonylphenyl)ethyl] carbamate
CID 67826417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide?
The IUPAC name of (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide (CID 134541612) is (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide?
The canonical SMILES for (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide is CS(=O)(=O)c1cc(Cl)ccc1[C@H](O)CS(N)(=O)=O.
What is the InChIKey of (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide?
The InChIKey is LZOAIGLBUNMALH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12ClNO5S2/c1-17(13,14)9-4-6(10)2-3-7(9)8(12)5-18(11,15)16/h2-4,8,12H,5H2,1H3,(H2,11,15,16)/t8-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide?
(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide has a molecular weight of 313.78 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-hydroxyethanesulfonamide is sourced from PubChem (CID 134541612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).