2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid

C14H10FNO4S — CID 11358707

IUPAC2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid
SMILESCc1cc([N+](=O)[O-])c(Sc2ccccc2C(=O)O)cc1F
InChIInChI=1S/C14H10FNO4S/c1-8-6-11(16(19)20)13(7-10(8)15)21-12-5-3-2-4-9(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyHBZXAYFWTQRMCB-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.89
Rot. Bonds4

About 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid

2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid (PubChem CID 11358707) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid
PubChem CID11358707
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid
SMILESCc1cc([N+](=O)[O-])c(Sc2ccccc2C(=O)O)cc1F
InChIInChI=1S/C14H10FNO4S/c1-8-6-11(16(19)20)13(7-10(8)15)21-12-5-3-2-4-9(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyHBZXAYFWTQRMCB-UHFFFAOYSA-N
XLogP3.89
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid (CID 11358707) is 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid is Cc1cc([N+](=O)[O-])c(Sc2ccccc2C(=O)O)cc1F.
What is the InChIKey of 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid?
The InChIKey is HBZXAYFWTQRMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c1-8-6-11(16(19)20)13(7-10(8)15)21-12-5-3-2-4-9(12)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid?
2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid has a molecular weight of 307.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 11358707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).