4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride

C15H20ClNO3S — CID 82911686

IUPAC4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCC(C)(C)C#N
InChIInChI=1S/C15H20ClNO3S/c1-11-8-13(21(16,18)19)9-12(2)14(11)20-7-5-6-15(3,4)10-17/h8-9H,5-7H2,1-4H3
InChIKeyKTUFJBAEGOFZNI-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.94
Rot. Bonds6

About 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride

4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride (PubChem CID 82911686) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
PubChem CID82911686
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCCC(C)(C)C#N
InChIInChI=1S/C15H20ClNO3S/c1-11-8-13(21(16,18)19)9-12(2)14(11)20-7-5-6-15(3,4)10-17/h8-9H,5-7H2,1-4H3
InChIKeyKTUFJBAEGOFZNI-UHFFFAOYSA-N
XLogP3.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.94
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

6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 114525006
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
CID 82911681
4-(3-cyano-3-methylbutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82910211
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride (CID 82911686) is 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCCCC(C)(C)C#N.
What is the InChIKey of 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride?
The InChIKey is KTUFJBAEGOFZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-11-8-13(21(16,18)19)9-12(2)14(11)20-7-5-6-15(3,4)10-17/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride?
4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride has a molecular weight of 329.85 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).