4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid

C14H10FNO4S — CID 80555047

IUPAC4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H10FNO4S/c15-12-6-3-10(14(17)18)7-13(12)21-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyNKMCOTNXLROLFT-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.72
Rot. Bonds5

About 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid

4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid (PubChem CID 80555047) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
PubChem CID80555047
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H10FNO4S/c15-12-6-3-10(14(17)18)7-13(12)21-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyNKMCOTNXLROLFT-UHFFFAOYSA-N
XLogP3.72
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.72
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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Related Compounds

4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790124
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557152
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid (CID 80555047) is 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(F)c(SCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid?
The InChIKey is NKMCOTNXLROLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-12-6-3-10(14(17)18)7-13(12)21-8-9-1-4-11(5-2-9)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid?
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid has a molecular weight of 307.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 80555047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).