3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride

C14H21ClO3S — CID 83157191

IUPAC3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
SMILESCc1cc(C)c(OCCCC(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H21ClO3S/c1-10(2)6-5-7-18-14-12(4)8-11(3)9-13(14)19(15,16)17/h8-10H,5-7H2,1-4H3
InChIKeyLIWCFKOOEPVULY-UHFFFAOYSA-N
MW304.84 g/mol
LogP4.05
Rot. Bonds6

About 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride

3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride (PubChem CID 83157191) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
PubChem CID83157191
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride
SMILESCc1cc(C)c(OCCCC(C)C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H21ClO3S/c1-10(2)6-5-7-18-14-12(4)8-11(3)9-13(14)19(15,16)17/h8-10H,5-7H2,1-4H3
InChIKeyLIWCFKOOEPVULY-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonamide
CID 83158027
3,5-dimethyl-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915232
2-[4-(dimethylamino)-4-oxobutoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911960
5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 83157728
2-[2-(butan-2-ylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911938
2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911939
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
2,3-dichloro-4-(4-methylpentoxy)benzenesulfonyl chloride
CID 83157190
2,3,5-trimethylbenzenesulfonyl chloride
CID 87650117
2-[(5-bromo-2-pyridinyl)methoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 104796598
[3,5-dimethyl-4-(4-methylpentoxy)phenyl]methanol
CID 83157323
5-methyl-2-[2-(3-methylbutoxy)ethoxy]benzenesulfonyl chloride
CID 61483543

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride (CID 83157191) is 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride is Cc1cc(C)c(OCCCC(C)C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride?
The InChIKey is LIWCFKOOEPVULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-10(2)6-5-7-18-14-12(4)8-11(3)9-13(14)19(15,16)17/h8-10H,5-7H2,1-4H3.
What are the key properties of 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride?
3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(4-methylpentoxy)benzenesulfonyl chloride is sourced from PubChem (CID 83157191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).