2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride

C14H12ClNO4S — CID 107334851

IUPAC2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccccc1CCc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C14H12ClNO4S/c15-21(19,20)14-8-4-2-6-12(14)10-9-11-5-1-3-7-13(11)16(17)18/h1-8H,9-10H2
InChIKeyBTRSSOUUUKMVGG-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.31
Rot. Bonds5

About 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride

2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride (PubChem CID 107334851) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
PubChem CID107334851
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccccc1CCc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C14H12ClNO4S/c15-21(19,20)14-8-4-2-6-12(14)10-9-11-5-1-3-7-13(11)16(17)18/h1-8H,9-10H2
InChIKeyBTRSSOUUUKMVGG-UHFFFAOYSA-N
XLogP3.31
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride 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

1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
2-hydroxy-3-nitrobenzenesulfonyl chloride
CID 55280798
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-(2-methoxyethyl)benzenesulfonyl chloride
CID 102853291
2-(2-nitrophenyl)ethyl hydrogen sulfate
CID 87721452
(2-nitrophenyl)methanol
CID 11923
2-(bromomethyl)benzenesulfonyl chloride
CID 13364626
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
3-(2-nitrophenyl)propan-1-amine
CID 15715793
1,3-bis(2-nitrophenyl)propan-2-yl 2-nitrobenzenesulfonate
CID 151975080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride?
The IUPAC name of 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride (CID 107334851) is 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride?
The canonical SMILES for 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride is O=[N+]([O-])c1ccccc1CCc1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride?
The InChIKey is BTRSSOUUUKMVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c15-21(19,20)14-8-4-2-6-12(14)10-9-11-5-1-3-7-13(11)16(17)18/h1-8H,9-10H2.
What are the key properties of 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride?
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride has a molecular weight of 325.77 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 107334851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).