2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride

C16H31ClO3S — CID 65005103

IUPAC2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride
SMILESCCCC(CCC)(COC1CCC(C)CC1)CS(=O)(=O)Cl
InChIInChI=1S/C16H31ClO3S/c1-4-10-16(11-5-2,13-21(17,18)19)12-20-15-8-6-14(3)7-9-15/h14-15H,4-13H2,1-3H3
InChIKeyUJRNRPXYEMTSBF-UHFFFAOYSA-N
MW338.94 g/mol
LogP4.74
Rot. Bonds9

About 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride

2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride (PubChem CID 65005103) has the molecular formula C16H31ClO3S and a molecular weight of 338.94 g/mol. Its IUPAC name is 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride
PubChem CID65005103
Molecular FormulaC16H31ClO3S
Molecular Weight338.94 g/mol
Exact Mass338.17
IUPAC Name2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride
SMILESCCCC(CCC)(COC1CCC(C)CC1)CS(=O)(=O)Cl
InChIInChI=1S/C16H31ClO3S/c1-4-10-16(11-5-2,13-21(17,18)19)12-20-15-8-6-14(3)7-9-15/h14-15H,4-13H2,1-3H3
InChIKeyUJRNRPXYEMTSBF-UHFFFAOYSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.94
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride (CID 65005103) is 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride is CCCC(CCC)(COC1CCC(C)CC1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride?
The InChIKey is UJRNRPXYEMTSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO3S/c1-4-10-16(11-5-2,13-21(17,18)19)12-20-15-8-6-14(3)7-9-15/h14-15H,4-13H2,1-3H3.
What are the key properties of 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride?
2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride has a molecular weight of 338.94 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexyl)oxymethyl]-2-propylpentane-1-sulfonyl chloride is sourced from PubChem (CID 65005103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).