2-(benzenesulfonylmethyl)benzonitrile

C14H11NO2S — CID 44630459

IUPAC2-(benzenesulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,11H2
InChIKeyMDVRSLRSVHAHNX-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.53
Rot. Bonds3

About 2-(benzenesulfonylmethyl)benzonitrile

2-(benzenesulfonylmethyl)benzonitrile (PubChem CID 44630459) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)benzonitrile
PubChem CID44630459
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name2-(benzenesulfonylmethyl)benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,11H2
InChIKeyMDVRSLRSVHAHNX-UHFFFAOYSA-N
XLogP2.53
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Phenyl trans-Styryl Sulfone
CID 736143
Tosylacetonitrile
CID 79776
4-(Methylsulfonyl)benzonitrile
CID 519981
3-((4-Methylphenyl)sulfonyl)-2-propenenitrile
CID 2301
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Tocris-1744
CID 6604905
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-(Benzenesulfonylmethyl)benzonitrile
CID 9548464
5-Methyl-1,1-dioxo-3-phenyl-1,2,3,4-tetrahydro-1lambda~6~-thiine-2,6-dicarbonitrile
CID 2806103
(Z)-2-(benzenesulfonyl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 1669174

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)benzonitrile?
The IUPAC name of 2-(benzenesulfonylmethyl)benzonitrile (CID 44630459) is 2-(benzenesulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-(benzenesulfonylmethyl)benzonitrile?
The canonical SMILES for 2-(benzenesulfonylmethyl)benzonitrile is N#Cc1ccccc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)benzonitrile?
The InChIKey is MDVRSLRSVHAHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,11H2.
What are the key properties of 2-(benzenesulfonylmethyl)benzonitrile?
2-(benzenesulfonylmethyl)benzonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)benzonitrile is sourced from PubChem (CID 44630459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).