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

C12H7ClFNO5S — CID 26949065

IUPAC(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H7ClFNO5S/c13-9-3-1-2-4-12(9)21(18,19)20-11-7-8(14)5-6-10(11)15(16)17/h1-7H
InChIKeyJQYFOEOZBOOQBN-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.15
Rot. Bonds4

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

(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate (PubChem CID 26949065) has the molecular formula C12H7ClFNO5S and a molecular weight of 331.71 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
PubChem CID26949065
Molecular FormulaC12H7ClFNO5S
Molecular Weight331.71 g/mol
Exact Mass330.97
IUPAC Name(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H7ClFNO5S/c13-9-3-1-2-4-12(9)21(18,19)20-11-7-8(14)5-6-10(11)15(16)17/h1-7H
InChIKeyJQYFOEOZBOOQBN-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) 2-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) 2-methyl-3-nitrobenzenesulfonate
CID 35297161
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(5-fluoro-2-nitrophenyl) 4-bromo-2,6-dichlorobenzenesulfonate
CID 26949061
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
(5-fluoro-2-nitrophenyl) 2,5-dibromobenzenesulfonate
CID 26949053
(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
(5-fluoro-2-nitrophenyl) thiophene-2-sulfonate
CID 26949024
(2-nitrophenyl) 2,6-dichlorobenzenesulfonate
CID 26946627
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate (CID 26949065) is (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate is O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate?
The InChIKey is JQYFOEOZBOOQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFNO5S/c13-9-3-1-2-4-12(9)21(18,19)20-11-7-8(14)5-6-10(11)15(16)17/h1-7H.
What are the key properties of (5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate?
(5-fluoro-2-nitrophenyl) 2-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) 2-chlorobenzenesulfonate is sourced from PubChem (CID 26949065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).