4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid

C15H13ClO4S — CID 43140956

IUPAC4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C15H13ClO4S/c1-10-2-4-11(5-3-10)9-21(19,20)14-8-12(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeySYWDUZPNNIZWOL-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.32
Rot. Bonds4

About 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid

4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid (PubChem CID 43140956) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
PubChem CID43140956
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
SMILESCc1ccc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C15H13ClO4S/c1-10-2-4-11(5-3-10)9-21(19,20)14-8-12(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeySYWDUZPNNIZWOL-UHFFFAOYSA-N
XLogP3.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323746
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
CID 107044224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid (CID 43140956) is 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid is Cc1ccc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid?
The InChIKey is SYWDUZPNNIZWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4S/c1-10-2-4-11(5-3-10)9-21(19,20)14-8-12(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid?
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid has a molecular weight of 324.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43140956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).