2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid

C14H10FNO4S — CID 91879193

IUPAC2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C14H10FNO4S/c15-12-8-11(5-6-13(12)16(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyHOCLLJSXPBRUDH-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid

2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid (PubChem CID 91879193) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid
PubChem CID91879193
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C14H10FNO4S/c15-12-8-11(5-6-13(12)16(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)
InChIKeyHOCLLJSXPBRUDH-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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

{2-[(4-Aminophenyl)sulfanyl]phenyl}acetic acid
CID 827122
4-(((4-Nitrophenyl)thio)methyl)benzoic acid
CID 366614
4-[(4-Fluorophenyl)sulfanyl]-3-nitrobenzoic acid
CID 2392976
4-((4-Nitrophenyl)sulfanyl)benzoic acid
CID 12572244
Methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
CID 2802869
2-(4-Fluoro-2-nitrophenylthio)benzoic acid
CID 11277793
2-(5-Fluoro-4-methyl-2-nitrophenylthio)benzoic acid
CID 11358707
[4-Fluoro-2-(4-nitrophenylthio)phenyl] acetic acid
CID 12756952
[2-(4-Aminophenylthio)-4-fluorophenyl]acetic acid
CID 12756953
2-[(3-Fluorophenyl)methylsulfanyl]-5-nitrobenzoic acid
CID 21542288
4-(3-Amino-2-fluoro-4-nitrophenyl)sulfanylbenzoic acid
CID 23439394
2-[3-Methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 25259652

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid (CID 91879193) is 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])c(F)c2)cc1.
What is the InChIKey of 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid?
The InChIKey is HOCLLJSXPBRUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-12-8-11(5-6-13(12)16(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid?
2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid has a molecular weight of 307.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-nitrophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).