2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid

C15H13ClO4S — CID 43440403

IUPAC2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H13ClO4S/c16-13-3-1-2-12(8-13)10-21(19,20)14-6-4-11(5-7-14)9-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyKTAKZMANGNPZHL-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.94
Rot. Bonds5

About 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid

2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid (PubChem CID 43440403) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
PubChem CID43440403
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H13ClO4S/c16-13-3-1-2-12(8-13)10-21(19,20)14-6-4-11(5-7-14)9-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyKTAKZMANGNPZHL-UHFFFAOYSA-N
XLogP2.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]acetic acid
CID 103248717
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802
2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345580
2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetic acid
CID 15612083
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
CID 104797418
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid
CID 112540592
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(3-methoxyphenyl)urea
CID 58506433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid (CID 43440403) is 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid?
The InChIKey is KTAKZMANGNPZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4S/c16-13-3-1-2-12(8-13)10-21(19,20)14-6-4-11(5-7-14)9-15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid?
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid has a molecular weight of 324.79 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 43440403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).