[(E)-hept-5-enyl] methanesulfonate

C8H16O3S — CID 15048584

IUPAC[(E)-hept-5-enyl] methanesulfonate
SMILESC/C=C/CCCCOS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-3-4-5-6-7-8-11-12(2,9)10/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyWYVHKIYMSSMELJ-ONEGZZNKSA-N
MW192.28 g/mol
LogP1.71
Rot. Bonds6

About [(E)-hept-5-enyl] methanesulfonate

[(E)-hept-5-enyl] methanesulfonate (PubChem CID 15048584) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is [(E)-hept-5-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-hept-5-enyl] methanesulfonate
PubChem CID15048584
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name[(E)-hept-5-enyl] methanesulfonate
SMILESC/C=C/CCCCOS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-3-4-5-6-7-8-11-12(2,9)10/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyWYVHKIYMSSMELJ-ONEGZZNKSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-hept-5-enyl] methanesulfonate?
The IUPAC name of [(E)-hept-5-enyl] methanesulfonate (CID 15048584) is [(E)-hept-5-enyl] methanesulfonate.
What is the SMILES notation for [(E)-hept-5-enyl] methanesulfonate?
The canonical SMILES for [(E)-hept-5-enyl] methanesulfonate is C/C=C/CCCCOS(C)(=O)=O.
What is the InChIKey of [(E)-hept-5-enyl] methanesulfonate?
The InChIKey is WYVHKIYMSSMELJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-4-5-6-7-8-11-12(2,9)10/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of [(E)-hept-5-enyl] methanesulfonate?
[(E)-hept-5-enyl] methanesulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-5-enyl] methanesulfonate is sourced from PubChem (CID 15048584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).