4-[carboxy(phenyl)methyl]sulfanylbenzoic acid

C15H12O4S — CID 2876441

IUPAC4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C15H12O4S/c16-14(17)11-6-8-12(9-7-11)20-13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19)
InChIKeyPCHJCHLLUPNAPW-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.30
Rot. Bonds5

About 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid

4-[carboxy(phenyl)methyl]sulfanylbenzoic acid (PubChem CID 2876441) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
PubChem CID2876441
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name4-[carboxy(phenyl)methyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C15H12O4S/c16-14(17)11-6-8-12(9-7-11)20-13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19)
InChIKeyPCHJCHLLUPNAPW-UHFFFAOYSA-N
XLogP3.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-bis[(4-carboxyphenyl)sulfanyl]butanedioic acid
CID 21236602
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
2-[4-(2-methylprop-2-enoylamino)phenyl]sulfanyl-2-phenylacetic acid
CID 23561546
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
CID 11438364
2-(4-aminophenyl)sulfanyl-2-phenylacetohydrazide
CID 63580914
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
CID 27153276
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
CID 7059687

Frequently Asked Questions

What is the IUPAC name of 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid?
The IUPAC name of 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid (CID 2876441) is 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid is O=C(O)c1ccc(SC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid?
The InChIKey is PCHJCHLLUPNAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S/c16-14(17)11-6-8-12(9-7-11)20-13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19).
What are the key properties of 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid?
4-[carboxy(phenyl)methyl]sulfanylbenzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxy(phenyl)methyl]sulfanylbenzoic acid is sourced from PubChem (CID 2876441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).