3,7-dimethyloctyl methanesulfonate

C11H24O3S — CID 77230634

IUPAC3,7-dimethyloctyl methanesulfonate
SMILESCC(C)CCCC(C)CCOS(C)(=O)=O
InChIInChI=1S/C11H24O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h10-11H,5-9H2,1-4H3
InChIKeySOXDUDWOJKDOQC-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.82
Rot. Bonds8

About 3,7-dimethyloctyl methanesulfonate

3,7-dimethyloctyl methanesulfonate (PubChem CID 77230634) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3,7-dimethyloctyl methanesulfonate.

Molecular Properties

Compound Name3,7-dimethyloctyl methanesulfonate
PubChem CID77230634
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name3,7-dimethyloctyl methanesulfonate
SMILESCC(C)CCCC(C)CCOS(C)(=O)=O
InChIInChI=1S/C11H24O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h10-11H,5-9H2,1-4H3
InChIKeySOXDUDWOJKDOQC-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl methanesulfonate?
The IUPAC name of 3,7-dimethyloctyl methanesulfonate (CID 77230634) is 3,7-dimethyloctyl methanesulfonate.
What is the SMILES notation for 3,7-dimethyloctyl methanesulfonate?
The canonical SMILES for 3,7-dimethyloctyl methanesulfonate is CC(C)CCCC(C)CCOS(C)(=O)=O.
What is the InChIKey of 3,7-dimethyloctyl methanesulfonate?
The InChIKey is SOXDUDWOJKDOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-10(2)6-5-7-11(3)8-9-14-15(4,12)13/h10-11H,5-9H2,1-4H3.
What are the key properties of 3,7-dimethyloctyl methanesulfonate?
3,7-dimethyloctyl methanesulfonate has a molecular weight of 236.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl methanesulfonate is sourced from PubChem (CID 77230634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).