4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride

C13H7ClFNO3S — CID 129065062

IUPAC4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFNO3S/c14-13(17)8-1-6-12(11(7-8)16(18)19)20-10-4-2-9(15)3-5-10/h1-7H
InChIKeyMWVXPUUSLLKUCM-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.26
Rot. Bonds4

About 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride

4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride (PubChem CID 129065062) has the molecular formula C13H7ClFNO3S and a molecular weight of 311.72 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride
PubChem CID129065062
Molecular FormulaC13H7ClFNO3S
Molecular Weight311.72 g/mol
Exact Mass310.98
IUPAC Name4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFNO3S/c14-13(17)8-1-6-12(11(7-8)16(18)19)20-10-4-2-9(15)3-5-10/h1-7H
InChIKeyMWVXPUUSLLKUCM-UHFFFAOYSA-N
XLogP4.26
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride (CID 129065062) is 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride is O=C(Cl)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride?
The InChIKey is MWVXPUUSLLKUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO3S/c14-13(17)8-1-6-12(11(7-8)16(18)19)20-10-4-2-9(15)3-5-10/h1-7H.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride?
4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride has a molecular weight of 311.72 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-3-nitrobenzoyl chloride is sourced from PubChem (CID 129065062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).