heptyl methanesulfonate

C8H18O3S — CID 11528510

IUPACheptyl methanesulfonate
SMILESCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-3-4-5-6-7-8-11-12(2,9)10/h3-8H2,1-2H3
InChIKeyXJCZFJHIRJHVSY-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.93
Rot. Bonds7

About heptyl methanesulfonate

heptyl methanesulfonate (PubChem CID 11528510) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is heptyl methanesulfonate.

Molecular Properties

Compound Nameheptyl methanesulfonate
PubChem CID11528510
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Nameheptyl methanesulfonate
SMILESCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-3-4-5-6-7-8-11-12(2,9)10/h3-8H2,1-2H3
InChIKeyXJCZFJHIRJHVSY-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl methanesulfonate?
The IUPAC name of heptyl methanesulfonate (CID 11528510) is heptyl methanesulfonate.
What is the SMILES notation for heptyl methanesulfonate?
The canonical SMILES for heptyl methanesulfonate is CCCCCCCOS(C)(=O)=O.
What is the InChIKey of heptyl methanesulfonate?
The InChIKey is XJCZFJHIRJHVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-3-4-5-6-7-8-11-12(2,9)10/h3-8H2,1-2H3.
What are the key properties of heptyl methanesulfonate?
heptyl methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl methanesulfonate is sourced from PubChem (CID 11528510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).