[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol

C13H10FNO3S — CID 55240430

IUPAC[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(CO)cc2F)cc1
InChIInChI=1S/C13H10FNO3S/c14-12-7-9(8-16)1-6-13(12)19-11-4-2-10(3-5-11)15(17)18/h1-7,16H,8H2
InChIKeyIMULNVLMCVZDIA-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.38
Rot. Bonds4

About [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol

[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol (PubChem CID 55240430) has the molecular formula C13H10FNO3S and a molecular weight of 279.29 g/mol. Its IUPAC name is [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol.

Molecular Properties

Compound Name[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol
PubChem CID55240430
Molecular FormulaC13H10FNO3S
Molecular Weight279.29 g/mol
Exact Mass279.04
IUPAC Name[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol
SMILESO=[N+]([O-])c1ccc(Sc2ccc(CO)cc2F)cc1
InChIInChI=1S/C13H10FNO3S/c14-12-7-9(8-16)1-6-13(12)19-11-4-2-10(3-5-11)15(17)18/h1-7,16H,8H2
InChIKeyIMULNVLMCVZDIA-UHFFFAOYSA-N
XLogP3.38
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.38
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 [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol 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 [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol?
The IUPAC name of [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol (CID 55240430) is [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol.
What is the SMILES notation for [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol?
The canonical SMILES for [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol is O=[N+]([O-])c1ccc(Sc2ccc(CO)cc2F)cc1.
What is the InChIKey of [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol?
The InChIKey is IMULNVLMCVZDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3S/c14-12-7-9(8-16)1-6-13(12)19-11-4-2-10(3-5-11)15(17)18/h1-7,16H,8H2.
What are the key properties of [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol?
[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol has a molecular weight of 279.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]methanol is sourced from PubChem (CID 55240430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).