2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride

C14H27ClO3S — CID 65012862

IUPAC2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride
SMILESCCCC(COC1CCC(C)C(C)C1)CS(=O)(=O)Cl
InChIInChI=1S/C14H27ClO3S/c1-4-5-13(10-19(15,16)17)9-18-14-7-6-11(2)12(3)8-14/h11-14H,4-10H2,1-3H3
InChIKeyQDSLVEPDBBVUST-UHFFFAOYSA-N
MW310.89 g/mol
LogP3.81
Rot. Bonds7

About 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride

2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride (PubChem CID 65012862) has the molecular formula C14H27ClO3S and a molecular weight of 310.89 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride
PubChem CID65012862
Molecular FormulaC14H27ClO3S
Molecular Weight310.89 g/mol
Exact Mass310.14
IUPAC Name2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride
SMILESCCCC(COC1CCC(C)C(C)C1)CS(=O)(=O)Cl
InChIInChI=1S/C14H27ClO3S/c1-4-5-13(10-19(15,16)17)9-18-14-7-6-11(2)12(3)8-14/h11-14H,4-10H2,1-3H3
InChIKeyQDSLVEPDBBVUST-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride
CID 65013157
2-(oxan-4-yloxymethyl)pentane-1-sulfonyl chloride
CID 65012606
2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015374
2-(2-cyclopropylethoxymethyl)pentane-1-sulfonyl chloride
CID 106206659
2-(oxan-4-yloxymethyl)butane-1-sulfonyl chloride
CID 64999420
2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride
CID 65012653
6-(3,4-dimethylcyclohexyl)oxyhexane-1-sulfonyl chloride
CID 64738338
2-(1-ethoxypropan-2-yloxymethyl)pentane-1-sulfonyl chloride
CID 103490993
2-[3-(2-methoxyethoxy)propoxymethyl]pentane-1-sulfonyl chloride
CID 103407334
2-[2-(3-methoxypropoxy)ethoxymethyl]pentane-1-sulfonyl chloride
CID 103176077
2-(1-methoxypropan-2-yloxymethyl)pentane-1-sulfonyl chloride
CID 65013161
ethyl 3-(3,4-dimethylcyclohexyl)oxy-2-(ethylamino)propanoate
CID 64745584

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride (CID 65012862) is 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride is CCCC(COC1CCC(C)C(C)C1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride?
The InChIKey is QDSLVEPDBBVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO3S/c1-4-5-13(10-19(15,16)17)9-18-14-7-6-11(2)12(3)8-14/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride?
2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride has a molecular weight of 310.89 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohexyl)oxymethyl]pentane-1-sulfonyl chloride is sourced from PubChem (CID 65012862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).