2-(3-chloro-5-methylsulfonylphenyl)acetic acid

C9H9ClO4S — CID 84706693

IUPAC2-(3-chloro-5-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C9H9ClO4S/c1-15(13,14)8-3-6(4-9(11)12)2-7(10)5-8/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyGBSXXEKKSWBSKN-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.37
Rot. Bonds3

About 2-(3-chloro-5-methylsulfonylphenyl)acetic acid

2-(3-chloro-5-methylsulfonylphenyl)acetic acid (PubChem CID 84706693) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-(3-chloro-5-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-methylsulfonylphenyl)acetic acid
PubChem CID84706693
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name2-(3-chloro-5-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C9H9ClO4S/c1-15(13,14)8-3-6(4-9(11)12)2-7(10)5-8/h2-3,5H,4H2,1H3,(H,11,12)
InChIKeyGBSXXEKKSWBSKN-UHFFFAOYSA-N
XLogP1.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(hydroxymethyl)-5-methylsulfonylphenyl]acetic acid
CID 143144501
2-(3-butyl-5-methylsulfonylphenyl)acetic acid
CID 143144597
O-[(3-chloro-5-methylsulfonylphenyl)methyl]hydroxylamine
CID 117343929
3-chloro-N-methylidene-5-methylsulfonylbenzamide
CID 166817136
2-(3-chloro-5-ethylsulfanylphenyl)acetic acid
CID 91875906
2-(3-chloro-5-methylsulfonylphenyl)propan-1-ol
CID 117374989
2-[3-chloro-5-(dimethylcarbamothioyloxy)phenyl]acetic acid
CID 87725007
1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117466460
3-(3,5-dichlorophenyl)-2-oxopropanoic acid
CID 60790009
2-(3-bromo-5-chloro-4-methylphenyl)acetic acid
CID 171005978
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
ethyl 2-(3-chloro-5-methylsulfonylphenyl)-2-hydroxyacetate
CID 117472663

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(3-chloro-5-methylsulfonylphenyl)acetic acid (CID 84706693) is 2-(3-chloro-5-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(3-chloro-5-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(3-chloro-5-methylsulfonylphenyl)acetic acid is CS(=O)(=O)c1cc(Cl)cc(CC(=O)O)c1.
What is the InChIKey of 2-(3-chloro-5-methylsulfonylphenyl)acetic acid?
The InChIKey is GBSXXEKKSWBSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-15(13,14)8-3-6(4-9(11)12)2-7(10)5-8/h2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of 2-(3-chloro-5-methylsulfonylphenyl)acetic acid?
2-(3-chloro-5-methylsulfonylphenyl)acetic acid has a molecular weight of 248.69 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 84706693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).