(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate

C12H7ClFNO5S — CID 18075034

IUPAC(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H7ClFNO5S/c13-8-1-4-10(5-2-8)21(18,19)20-12-7-9(14)3-6-11(12)15(16)17/h1-7H
InChIKeyZGBMWSSYNABFCI-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.15
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate

(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate (PubChem CID 18075034) has the molecular formula C12H7ClFNO5S and a molecular weight of 331.71 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
PubChem CID18075034
Molecular FormulaC12H7ClFNO5S
Molecular Weight331.71 g/mol
Exact Mass330.97
IUPAC Name(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H7ClFNO5S/c13-8-1-4-10(5-2-8)21(18,19)20-12-7-9(14)3-6-11(12)15(16)17/h1-7H
InChIKeyZGBMWSSYNABFCI-UHFFFAOYSA-N
XLogP3.15
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
CID 26949061
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate
CID 46807919
(5-fluoro-2-nitrophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
(2-iodo-4-nitrophenyl) 4-chlorobenzenesulfonate
CID 11305230
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate (CID 18075034) is (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate is O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate?
The InChIKey is ZGBMWSSYNABFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFNO5S/c13-8-1-4-10(5-2-8)21(18,19)20-12-7-9(14)3-6-11(12)15(16)17/h1-7H.
What are the key properties of (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate?
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate has a molecular weight of 331.71 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 18075034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).