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

C14H10FNO4S — CID 12756952

IUPAC2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10FNO4S/c15-10-2-1-9(7-14(17)18)13(8-10)21-12-5-3-11(4-6-12)16(19)20/h1-6,8H,7H2,(H,17,18)
InChIKeyOLEPNWSDXKHOLM-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.51
Rot. Bonds5

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

2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid (PubChem CID 12756952) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid
PubChem CID12756952
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10FNO4S/c15-10-2-1-9(7-14(17)18)13(8-10)21-12-5-3-11(4-6-12)16(19)20/h1-6,8H,7H2,(H,17,18)
InChIKeyOLEPNWSDXKHOLM-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'}

Analyze 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid (CID 12756952) is 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(F)cc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid?
The InChIKey is OLEPNWSDXKHOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-10-2-1-9(7-14(17)18)13(8-10)21-12-5-3-11(4-6-12)16(19)20/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[4-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid?
2-[4-fluoro-2-(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-fluoro-2-(4-nitrophenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 12756952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).