3-phenyl-2-sulfanylcarbonylbenzoic acid

C14H10O3S — CID 88677221

IUPAC3-phenyl-2-sulfanylcarbonylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1C(=O)S
InChIInChI=1S/C14H10O3S/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)
InChIKeyBSKHCFXFNNUKPQ-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.12
Rot. Bonds3

About 3-phenyl-2-sulfanylcarbonylbenzoic acid

3-phenyl-2-sulfanylcarbonylbenzoic acid (PubChem CID 88677221) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylcarbonylbenzoic acid.

Molecular Properties

Compound Name3-phenyl-2-sulfanylcarbonylbenzoic acid
PubChem CID88677221
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name3-phenyl-2-sulfanylcarbonylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1C(=O)S
InChIInChI=1S/C14H10O3S/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)
InChIKeyBSKHCFXFNNUKPQ-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-phenylphthalic acid;dihydrobromide
CID 67683459
anthracene;3-phenylphthalic acid
CID 161382372
4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
CID 175394432
2-carbamoyl-3-phenylbenzoic acid;ethanamine
CID 175433924
3-(4-hydroxyphenyl)phthalic acid
CID 45486596
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
acetylene;2-phenylbenzoic acid
CID 67726329
2H-benzotriazole;3-phenylphthalic acid
CID 175494316
2-hydroxy-3-phenylbenzoic acid;hydrate
CID 141168272
3-(4-aminophenyl)phthalic acid
CID 150193527
2-benzoyl-6-phenylbenzoic acid
CID 174388121
3-amino-2-(2-phenylbenzoyl)benzoic acid
CID 70111879

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylcarbonylbenzoic acid?
The IUPAC name of 3-phenyl-2-sulfanylcarbonylbenzoic acid (CID 88677221) is 3-phenyl-2-sulfanylcarbonylbenzoic acid.
What is the SMILES notation for 3-phenyl-2-sulfanylcarbonylbenzoic acid?
The canonical SMILES for 3-phenyl-2-sulfanylcarbonylbenzoic acid is O=C(O)c1cccc(-c2ccccc2)c1C(=O)S.
What is the InChIKey of 3-phenyl-2-sulfanylcarbonylbenzoic acid?
The InChIKey is BSKHCFXFNNUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 3-phenyl-2-sulfanylcarbonylbenzoic acid?
3-phenyl-2-sulfanylcarbonylbenzoic acid has a molecular weight of 258.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylcarbonylbenzoic acid is sourced from PubChem (CID 88677221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).