4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid

C14H10FNO4S — CID 80555186

IUPAC4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO4S/c15-11-6-5-9(14(17)18)7-13(11)21-8-10-3-1-2-4-12(10)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyOTULUWDLXHZQKQ-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.72
Rot. Bonds5

About 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid

4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid (PubChem CID 80555186) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
PubChem CID80555186
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO4S/c15-11-6-5-9(14(17)18)7-13(11)21-8-10-3-1-2-4-12(10)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyOTULUWDLXHZQKQ-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-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790124
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
4-[(2,5-difluorophenyl)methylsulfanyl]-3-nitrobenzoate
CID 5233214
[2-[(2,5-difluorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353455

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid (CID 80555186) is 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(F)c(SCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid?
The InChIKey is OTULUWDLXHZQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-11-6-5-9(14(17)18)7-13(11)21-8-10-3-1-2-4-12(10)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid?
4-fluoro-3-[(2-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-[(2-nitrophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 80555186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).