2-cyanoethyl 4-chlorobenzenesulfonate

C9H8ClNO3S — CID 141412336

IUPAC2-cyanoethyl 4-chlorobenzenesulfonate
SMILESN#CCCOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO3S/c10-8-2-4-9(5-3-8)15(12,13)14-7-1-6-11/h2-5H,1,7H2
InChIKeyOBRODOCFUTXVGV-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.96
Rot. Bonds4

About 2-cyanoethyl 4-chlorobenzenesulfonate

2-cyanoethyl 4-chlorobenzenesulfonate (PubChem CID 141412336) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 2-cyanoethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-cyanoethyl 4-chlorobenzenesulfonate
PubChem CID141412336
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name2-cyanoethyl 4-chlorobenzenesulfonate
SMILESN#CCCOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO3S/c10-8-2-4-9(5-3-8)15(12,13)14-7-1-6-11/h2-5H,1,7H2
InChIKeyOBRODOCFUTXVGV-UHFFFAOYSA-N
XLogP1.96
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-cyanoethyl 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

2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
CID 101011870
2-(5-phenylpent-1-yn-3-yloxy)ethyl 4-chlorobenzenesulfonate
CID 102007850
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
3-(4-ethylsulfonylphenoxy)propanenitrile
CID 158725112
[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
CID 171718978
triethylsilyl 4-chlorobenzenesulfonate
CID 87598403
ethyl 4-cyanobenzenesulfonate
CID 10878452
1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene
CID 71390594
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(2R)-oxolan-2-yl]methyl 4-chlorobenzenesulfonate
CID 40895496

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-cyanoethyl 4-chlorobenzenesulfonate (CID 141412336) is 2-cyanoethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-cyanoethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-cyanoethyl 4-chlorobenzenesulfonate is N#CCCOS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-cyanoethyl 4-chlorobenzenesulfonate?
The InChIKey is OBRODOCFUTXVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c10-8-2-4-9(5-3-8)15(12,13)14-7-1-6-11/h2-5H,1,7H2.
What are the key properties of 2-cyanoethyl 4-chlorobenzenesulfonate?
2-cyanoethyl 4-chlorobenzenesulfonate has a molecular weight of 245.69 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 141412336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).