4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride

C14H18ClNO3S — CID 82910211

IUPAC4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCC(C)(C)C#N)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H18ClNO3S/c1-10-11(2)13(20(15,17)18)6-5-12(10)19-8-7-14(3,4)9-16/h5-6H,7-8H2,1-4H3
InChIKeyXWIQATQFUAKIIC-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.55
Rot. Bonds5

About 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride

4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride (PubChem CID 82910211) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
PubChem CID82910211
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCC(C)(C)C#N)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C14H18ClNO3S/c1-10-11(2)13(20(15,17)18)6-5-12(10)19-8-7-14(3,4)9-16/h5-6H,7-8H2,1-4H3
InChIKeyXWIQATQFUAKIIC-UHFFFAOYSA-N
XLogP3.55
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909968
2,3-dichloro-4-(3-cyano-3-methylbutoxy)benzenesulfonamide
CID 82913408
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722847
4-(2-bromoprop-2-enoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909967
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
CID 82912541
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
2,3-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163699

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride (CID 82910211) is 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride is Cc1c(OCCC(C)(C)C#N)ccc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride?
The InChIKey is XWIQATQFUAKIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-10-11(2)13(20(15,17)18)6-5-12(10)19-8-7-14(3,4)9-16/h5-6H,7-8H2,1-4H3.
What are the key properties of 4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride?
4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride has a molecular weight of 315.82 g/mol, XLogP of 3.55, 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)-2,3-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82910211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).