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

C15H29ClO3S — CID 65015374

IUPAC2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC1CCC(OCC(CS(=O)(=O)Cl)C(C)(C)C)CC1C
InChIInChI=1S/C15H29ClO3S/c1-11-6-7-14(8-12(11)2)19-9-13(15(3,4)5)10-20(16,17)18/h11-14H,6-10H2,1-5H3
InChIKeyRVZOCUUAVDRKHV-UHFFFAOYSA-N
MW324.91 g/mol
LogP4.06
Rot. Bonds5

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

2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride (PubChem CID 65015374) has the molecular formula C15H29ClO3S and a molecular weight of 324.91 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride
PubChem CID65015374
Molecular FormulaC15H29ClO3S
Molecular Weight324.91 g/mol
Exact Mass324.15
IUPAC Name2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride
SMILESCC1CCC(OCC(CS(=O)(=O)Cl)C(C)(C)C)CC1C
InChIInChI=1S/C15H29ClO3S/c1-11-6-7-14(8-12(11)2)19-9-13(15(3,4)5)10-20(16,17)18/h11-14H,6-10H2,1-5H3
InChIKeyRVZOCUUAVDRKHV-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.91
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride (CID 65015374) is 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride is CC1CCC(OCC(CS(=O)(=O)Cl)C(C)(C)C)CC1C.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride?
The InChIKey is RVZOCUUAVDRKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClO3S/c1-11-6-7-14(8-12(11)2)19-9-13(15(3,4)5)10-20(16,17)18/h11-14H,6-10H2,1-5H3.
What are the key properties of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride?
2-[(3,4-dimethylcyclohexyl)oxymethyl]-3,3-dimethylbutane-1-sulfonyl chloride has a molecular weight of 324.91 g/mol, XLogP of 4.06, 5 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]-3,3-dimethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65015374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).