[(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate

C11H22O3S — CID 71526956

IUPAC[(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate
SMILESC/C=C/C(CCCC)CCOS(C)(=O)=O
InChIInChI=1S/C11H22O3S/c1-4-6-8-11(7-5-2)9-10-14-15(3,12)13/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyXFTREVJXSLNQPY-FNORWQNLSA-N
MW234.36 g/mol
LogP2.74
Rot. Bonds8

About [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate

[(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate (PubChem CID 71526956) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate
PubChem CID71526956
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name[(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate
SMILESC/C=C/C(CCCC)CCOS(C)(=O)=O
InChIInChI=1S/C11H22O3S/c1-4-6-8-11(7-5-2)9-10-14-15(3,12)13/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyXFTREVJXSLNQPY-FNORWQNLSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hydnocarpyl methylsulfonate
CID 329677
[(3R)-3-prop-1-en-2-ylhept-6-enyl] methanesulfonate
CID 15609388
2-(4-Methylcyclohex-3-en-1-yl)propyl methanesulfonate
CID 134846005
3-[(1S,4S)-4-but-3-enylcyclopent-2-en-1-yl]propyl methanesulfonate
CID 134890461
Chaulmoogryl methylsulfonate
CID 329678
Gorlyl methylsulfonate
CID 5985616
(5-methyl(213C)cyclohepten-1-yl) methanesulfonate
CID 11084982
[(E,3S)-3-tert-butylhex-4-enyl] methanesulfonate
CID 125475542
[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate
CID 125475581
Tetrahydrobenzyl methane sulfonate
CID 11745433
(S)-3,7-dimethyloct-6-en-1-yl methanesulfonate
CID 12016919
3,7-Dimethyloct-6-en-1-yl methanesulfonate
CID 13686935

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate?
The IUPAC name of [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate (CID 71526956) is [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate.
What is the SMILES notation for [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate?
The canonical SMILES for [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate is C/C=C/C(CCCC)CCOS(C)(=O)=O.
What is the InChIKey of [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate?
The InChIKey is XFTREVJXSLNQPY-FNORWQNLSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-6-8-11(7-5-2)9-10-14-15(3,12)13/h5,7,11H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate?
[(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(E)-prop-1-enyl]heptyl] methanesulfonate is sourced from PubChem (CID 71526956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).