2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride

C13H16ClNO3S — CID 82909865

IUPAC2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(OCCC(C)(C)C#N)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-10-4-5-11(12(8-10)19(14,16)17)18-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3
InChIKeyNYJKXRWZGMSVEA-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.24
Rot. Bonds5

About 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride

2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride (PubChem CID 82909865) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
PubChem CID82909865
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
SMILESCc1ccc(OCCC(C)(C)C#N)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-10-4-5-11(12(8-10)19(14,16)17)18-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3
InChIKeyNYJKXRWZGMSVEA-UHFFFAOYSA-N
XLogP3.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82910211
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
2-hept-6-enoxy-5-methylbenzenesulfonyl chloride
CID 107006365
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
CID 61483543
2,3-dichloro-4-(3-cyano-3-methylbutoxy)benzenesulfonamide
CID 82913408
2-[(3,5-dimethylphenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 61028881
2-[(E)-but-2-enoxy]-5-methylbenzenesulfonyl chloride
CID 82909624

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride (CID 82909865) is 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride is Cc1ccc(OCCC(C)(C)C#N)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride?
The InChIKey is NYJKXRWZGMSVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-10-4-5-11(12(8-10)19(14,16)17)18-7-6-13(2,3)9-15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride?
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82909865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).