(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile

C16H12ClNO2S — CID 68942208

IUPAC(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H12ClNO2S/c17-16-9-5-4-8-14(16)10-15(11-18)21(19,20)12-13-6-2-1-3-7-13/h1-10H,12H2/b15-10+
InChIKeyZMXXUFZWYWVNMH-XNTDXEJSSA-N
MW317.80 g/mol
LogP3.82
Rot. Bonds4

About (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile

(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 68942208) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
PubChem CID68942208
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1Cl)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H12ClNO2S/c17-16-9-5-4-8-14(16)10-15(11-18)21(19,20)12-13-6-2-1-3-7-13/h1-10H,12H2/b15-10+
InChIKeyZMXXUFZWYWVNMH-XNTDXEJSSA-N
XLogP3.82
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile (CID 68942208) is (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccccc1Cl)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is ZMXXUFZWYWVNMH-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c17-16-9-5-4-8-14(16)10-15(11-18)21(19,20)12-13-6-2-1-3-7-13/h1-10H,12H2/b15-10+.
What are the key properties of (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile?
(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 317.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 68942208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).