5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride

C16H25ClO3S — CID 83157728

IUPAC5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C(C)C)cc1OCCCC(C)C
InChIInChI=1S/C16H25ClO3S/c1-11(2)7-6-8-20-15-10-14(12(3)4)16(9-13(15)5)21(17,18)19/h9-12H,6-8H2,1-5H3
InChIKeyLIVIJVVIORHTIL-UHFFFAOYSA-N
MW332.89 g/mol
LogP4.86
Rot. Bonds7

About 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride

5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride (PubChem CID 83157728) has the molecular formula C16H25ClO3S and a molecular weight of 332.89 g/mol. Its IUPAC name is 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
PubChem CID83157728
Molecular FormulaC16H25ClO3S
Molecular Weight332.89 g/mol
Exact Mass332.12
IUPAC Name5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C(C)C)cc1OCCCC(C)C
InChIInChI=1S/C16H25ClO3S/c1-11(2)7-6-8-20-15-10-14(12(3)4)16(9-13(15)5)21(17,18)19/h9-12H,6-8H2,1-5H3
InChIKeyLIVIJVVIORHTIL-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.89
LogP ≤ 54.86
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride (CID 83157728) is 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C(C)C)cc1OCCCC(C)C.
What is the InChIKey of 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is LIVIJVVIORHTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3S/c1-11(2)7-6-8-20-15-10-14(12(3)4)16(9-13(15)5)21(17,18)19/h9-12H,6-8H2,1-5H3.
What are the key properties of 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride?
5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 332.89 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 83157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).