3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile

C11H11Cl2NO2S — CID 66104910

IUPAC3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
SMILESCC(CCl)CS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-8(5-12)7-17(15,16)11-3-2-9(6-14)4-10(11)13/h2-4,8H,5,7H2,1H3
InChIKeyRCKJUOUTMWDYBH-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.86
Rot. Bonds4

About 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile

3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile (PubChem CID 66104910) has the molecular formula C11H11Cl2NO2S and a molecular weight of 292.19 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
PubChem CID66104910
Molecular FormulaC11H11Cl2NO2S
Molecular Weight292.19 g/mol
Exact Mass290.99
IUPAC Name3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
SMILESCC(CCl)CS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-8(5-12)7-17(15,16)11-3-2-9(6-14)4-10(11)13/h2-4,8H,5,7H2,1H3
InChIKeyRCKJUOUTMWDYBH-UHFFFAOYSA-N
XLogP2.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-chloro-2-methylpropyl)sulfonylpyridine
CID 79840721
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
CID 66105567
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
4-chloro-5-(2-methylbutylsulfonyl)benzene-1,2-dicarbonitrile
CID 54082860
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 103988819
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 103989122
N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
CID 114419165
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile (CID 66104910) is 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile is CC(CCl)CS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
The InChIKey is RCKJUOUTMWDYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2S/c1-8(5-12)7-17(15,16)11-3-2-9(6-14)4-10(11)13/h2-4,8H,5,7H2,1H3.
What are the key properties of 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile has a molecular weight of 292.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile is sourced from PubChem (CID 66104910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).