hexyl methanesulfonate

C7H16O3S — CID 12517373

IUPAChexyl methanesulfonate
SMILESCCCCCCOS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-3-4-5-6-7-10-11(2,8)9/h3-7H2,1-2H3
InChIKeyURIRDRHUUFRHAS-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.54
Rot. Bonds6

About hexyl methanesulfonate

hexyl methanesulfonate (PubChem CID 12517373) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is hexyl methanesulfonate.

Molecular Properties

Compound Namehexyl methanesulfonate
PubChem CID12517373
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Namehexyl methanesulfonate
SMILESCCCCCCOS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-3-4-5-6-7-10-11(2,8)9/h3-7H2,1-2H3
InChIKeyURIRDRHUUFRHAS-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.54
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 hexyl methanesulfonate?
The IUPAC name of hexyl methanesulfonate (CID 12517373) is hexyl methanesulfonate.
What is the SMILES notation for hexyl methanesulfonate?
The canonical SMILES for hexyl methanesulfonate is CCCCCCOS(C)(=O)=O.
What is the InChIKey of hexyl methanesulfonate?
The InChIKey is URIRDRHUUFRHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-3-4-5-6-7-10-11(2,8)9/h3-7H2,1-2H3.
What are the key properties of hexyl methanesulfonate?
hexyl methanesulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl methanesulfonate is sourced from PubChem (CID 12517373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).