3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride

C16H23ClO3S — CID 43247085

IUPAC3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride
SMILESCC(C)(C)c1cc(S(=O)(=O)Cl)ccc1OC1CCCCC1
InChIInChI=1S/C16H23ClO3S/c1-16(2,3)14-11-13(21(17,18)19)9-10-15(14)20-12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3
InChIKeyCOKBATKRBRGIIX-UHFFFAOYSA-N
MW330.88 g/mol
LogP4.62
Rot. Bonds3

About 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride

3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride (PubChem CID 43247085) has the molecular formula C16H23ClO3S and a molecular weight of 330.88 g/mol. Its IUPAC name is 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride
PubChem CID43247085
Molecular FormulaC16H23ClO3S
Molecular Weight330.88 g/mol
Exact Mass330.11
IUPAC Name3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride
SMILESCC(C)(C)c1cc(S(=O)(=O)Cl)ccc1OC1CCCCC1
InChIInChI=1S/C16H23ClO3S/c1-16(2,3)14-11-13(21(17,18)19)9-10-15(14)20-12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3
InChIKeyCOKBATKRBRGIIX-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride?
The IUPAC name of 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride (CID 43247085) is 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride.
What is the SMILES notation for 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride?
The canonical SMILES for 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride is CC(C)(C)c1cc(S(=O)(=O)Cl)ccc1OC1CCCCC1.
What is the InChIKey of 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride?
The InChIKey is COKBATKRBRGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3S/c1-16(2,3)14-11-13(21(17,18)19)9-10-15(14)20-12-7-5-4-6-8-12/h9-12H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride?
3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride has a molecular weight of 330.88 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-cyclohexyloxybenzenesulfonyl chloride is sourced from PubChem (CID 43247085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).