4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride

C12H14ClNO3S — CID 82917850

IUPAC4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
SMILESCC(C)(C#N)CCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-12(2,9-14)7-8-17-10-3-5-11(6-4-10)18(13,15)16/h3-6H,7-8H2,1-2H3
InChIKeyDXVKVOSRGKWKFT-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.93
Rot. Bonds5

About 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride

4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride (PubChem CID 82917850) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
PubChem CID82917850
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
SMILESCC(C)(C#N)CCOc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-12(2,9-14)7-8-17-10-3-5-11(6-4-10)18(13,15)16/h3-6H,7-8H2,1-2H3
InChIKeyDXVKVOSRGKWKFT-UHFFFAOYSA-N
XLogP2.93
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride 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

4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82910211
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
CID 82911686
5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid
CID 79794074
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride?
The IUPAC name of 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride (CID 82917850) is 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride is CC(C)(C#N)CCOc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride?
The InChIKey is DXVKVOSRGKWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-12(2,9-14)7-8-17-10-3-5-11(6-4-10)18(13,15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride?
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride has a molecular weight of 287.77 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82917850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).