4-(butylsulfonylmethyl)-3-chlorobenzonitrile

C12H14ClNO2S — CID 102670498

IUPAC4-(butylsulfonylmethyl)-3-chlorobenzonitrile
SMILESCCCCS(=O)(=O)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-2-3-6-17(15,16)9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,2-3,6,9H2,1H3
InChIKeyROGKYVVLYVEPFQ-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.93
Rot. Bonds5

About 4-(butylsulfonylmethyl)-3-chlorobenzonitrile

4-(butylsulfonylmethyl)-3-chlorobenzonitrile (PubChem CID 102670498) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-(butylsulfonylmethyl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(butylsulfonylmethyl)-3-chlorobenzonitrile
PubChem CID102670498
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name4-(butylsulfonylmethyl)-3-chlorobenzonitrile
SMILESCCCCS(=O)(=O)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-2-3-6-17(15,16)9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,2-3,6,9H2,1H3
InChIKeyROGKYVVLYVEPFQ-UHFFFAOYSA-N
XLogP2.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
CID 102670500
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
2-[butyl-(2-chloro-4-cyanophenyl)sulfonylamino]acetamide
CID 103989074
3-chloro-4-(2-propylsulfonylethylsulfanyl)benzonitrile
CID 71967608
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
[3-chloro-4-(propylsulfonylmethyl)phenyl]methanamine
CID 102670591
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
CID 114482347
2-chloro-4-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfonylmethyl)-3-chlorobenzonitrile?
The IUPAC name of 4-(butylsulfonylmethyl)-3-chlorobenzonitrile (CID 102670498) is 4-(butylsulfonylmethyl)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(butylsulfonylmethyl)-3-chlorobenzonitrile?
The canonical SMILES for 4-(butylsulfonylmethyl)-3-chlorobenzonitrile is CCCCS(=O)(=O)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(butylsulfonylmethyl)-3-chlorobenzonitrile?
The InChIKey is ROGKYVVLYVEPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-2-3-6-17(15,16)9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,2-3,6,9H2,1H3.
What are the key properties of 4-(butylsulfonylmethyl)-3-chlorobenzonitrile?
4-(butylsulfonylmethyl)-3-chlorobenzonitrile has a molecular weight of 271.77 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfonylmethyl)-3-chlorobenzonitrile is sourced from PubChem (CID 102670498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).