3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride

C13H25ClO3S — CID 64999875

IUPAC3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCCC1CCCC(OCC(C)(C)CS(=O)(=O)Cl)C1
InChIInChI=1S/C13H25ClO3S/c1-4-11-6-5-7-12(8-11)17-9-13(2,3)10-18(14,15)16/h11-12H,4-10H2,1-3H3
InChIKeyMJRUSXHJVWTCNO-UHFFFAOYSA-N
MW296.86 g/mol
LogP3.57
Rot. Bonds6

About 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride

3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride (PubChem CID 64999875) has the molecular formula C13H25ClO3S and a molecular weight of 296.86 g/mol. Its IUPAC name is 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride
PubChem CID64999875
Molecular FormulaC13H25ClO3S
Molecular Weight296.86 g/mol
Exact Mass296.12
IUPAC Name3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCCC1CCCC(OCC(C)(C)CS(=O)(=O)Cl)C1
InChIInChI=1S/C13H25ClO3S/c1-4-11-6-5-7-12(8-11)17-9-13(2,3)10-18(14,15)16/h11-12H,4-10H2,1-3H3
InChIKeyMJRUSXHJVWTCNO-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride (CID 64999875) is 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride is CCC1CCCC(OCC(C)(C)CS(=O)(=O)Cl)C1.
What is the InChIKey of 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride?
The InChIKey is MJRUSXHJVWTCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO3S/c1-4-11-6-5-7-12(8-11)17-9-13(2,3)10-18(14,15)16/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride?
3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride has a molecular weight of 296.86 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylcyclohexyl)oxy-2,2-dimethylpropane-1-sulfonyl chloride is sourced from PubChem (CID 64999875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).