4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride

C13H16ClNO3S — CID 82909968

IUPAC4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCCCC#N)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H16ClNO3S/c1-10-11(2)13(19(14,16)17)7-6-12(10)18-9-5-3-4-8-15/h6-7H,3-5,9H2,1-2H3
InChIKeyLYDYYUMYHOZJEJ-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.30
Rot. Bonds6

About 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride

4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride (PubChem CID 82909968) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride
PubChem CID82909968
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCCCC#N)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H16ClNO3S/c1-10-11(2)13(19(14,16)17)7-6-12(10)18-9-5-3-4-8-15/h6-7H,3-5,9H2,1-2H3
InChIKeyLYDYYUMYHOZJEJ-UHFFFAOYSA-N
XLogP3.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82910211
2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722847
4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
CID 82912541
2-(4-cyanobutoxy)-5-methylbenzenesulfonamide
CID 82921364
4-(2-bromoprop-2-enoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909967
4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909719
2,3-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527399
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
2,3-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163699
4-(4-cyanobutoxy)-2-methylbenzenesulfonamide
CID 82914658
2,3-dimethyl-4-pentan-2-yloxybenzenesulfonyl chloride
CID 107889725
5-[(2-formyl-6-methyl-3-pyridinyl)oxy]pentanenitrile
CID 79158850

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride (CID 82909968) is 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride is Cc1c(OCCCCC#N)ccc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride?
The InChIKey is LYDYYUMYHOZJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-10-11(2)13(19(14,16)17)7-6-12(10)18-9-5-3-4-8-15/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride?
4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82909968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).