4-(4-nitrophenyl)sulfanylbenzoic acid

C13H9NO4S — CID 12572244

IUPAC4-(4-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H9NO4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)
InChIKeyRSACONFHXJUVSZ-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.44
Rot. Bonds4

About 4-(4-nitrophenyl)sulfanylbenzoic acid

4-(4-nitrophenyl)sulfanylbenzoic acid (PubChem CID 12572244) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfanylbenzoic acid
PubChem CID12572244
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Name4-(4-nitrophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H9NO4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)
InChIKeyRSACONFHXJUVSZ-UHFFFAOYSA-N
XLogP3.44
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-nitrophenyl)sulfanylbenzoic acid (CID 12572244) is 4-(4-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-nitrophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is RSACONFHXJUVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16).
What are the key properties of 4-(4-nitrophenyl)sulfanylbenzoic acid?
4-(4-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 275.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 12572244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).