oct-7-ynyl methanesulfonate

C9H16O3S — CID 10856607

IUPACoct-7-ynyl methanesulfonate
SMILESC#CCCCCCCOS(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-3-4-5-6-7-8-9-12-13(2,10)11/h1H,4-9H2,2H3
InChIKeyMRXSXVPRLCIDCT-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.55
Rot. Bonds7

About oct-7-ynyl methanesulfonate

oct-7-ynyl methanesulfonate (PubChem CID 10856607) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is oct-7-ynyl methanesulfonate.

Molecular Properties

Compound Nameoct-7-ynyl methanesulfonate
PubChem CID10856607
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameoct-7-ynyl methanesulfonate
SMILESC#CCCCCCCOS(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-3-4-5-6-7-8-9-12-13(2,10)11/h1H,4-9H2,2H3
InChIKeyMRXSXVPRLCIDCT-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-7-ynyl methanesulfonate?
The IUPAC name of oct-7-ynyl methanesulfonate (CID 10856607) is oct-7-ynyl methanesulfonate.
What is the SMILES notation for oct-7-ynyl methanesulfonate?
The canonical SMILES for oct-7-ynyl methanesulfonate is C#CCCCCCCOS(C)(=O)=O.
What is the InChIKey of oct-7-ynyl methanesulfonate?
The InChIKey is MRXSXVPRLCIDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-4-5-6-7-8-9-12-13(2,10)11/h1H,4-9H2,2H3.
What are the key properties of oct-7-ynyl methanesulfonate?
oct-7-ynyl methanesulfonate has a molecular weight of 204.29 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-ynyl methanesulfonate is sourced from PubChem (CID 10856607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).