[(4S)-nona-1,8-dien-4-yl] methanesulfonate

C10H18O3S — CID 52952537

IUPAC[(4S)-nona-1,8-dien-4-yl] methanesulfonate
SMILESC=CCCC[C@@H](CC=C)OS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-4-6-7-9-10(8-5-2)13-14(3,11)12/h4-5,10H,1-2,6-9H2,3H3/t10-/m1/s1
InChIKeyPJPNDPRFGINVKG-SNVBAGLBSA-N
MW218.32 g/mol
LogP2.26
Rot. Bonds8

About [(4S)-nona-1,8-dien-4-yl] methanesulfonate

[(4S)-nona-1,8-dien-4-yl] methanesulfonate (PubChem CID 52952537) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is [(4S)-nona-1,8-dien-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(4S)-nona-1,8-dien-4-yl] methanesulfonate
PubChem CID52952537
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name[(4S)-nona-1,8-dien-4-yl] methanesulfonate
SMILESC=CCCC[C@@H](CC=C)OS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-4-6-7-9-10(8-5-2)13-14(3,11)12/h4-5,10H,1-2,6-9H2,3H3/t10-/m1/s1
InChIKeyPJPNDPRFGINVKG-SNVBAGLBSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.26
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 [(4S)-nona-1,8-dien-4-yl] methanesulfonate?
The IUPAC name of [(4S)-nona-1,8-dien-4-yl] methanesulfonate (CID 52952537) is [(4S)-nona-1,8-dien-4-yl] methanesulfonate.
What is the SMILES notation for [(4S)-nona-1,8-dien-4-yl] methanesulfonate?
The canonical SMILES for [(4S)-nona-1,8-dien-4-yl] methanesulfonate is C=CCCC[C@@H](CC=C)OS(C)(=O)=O.
What is the InChIKey of [(4S)-nona-1,8-dien-4-yl] methanesulfonate?
The InChIKey is PJPNDPRFGINVKG-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H18O3S/c1-4-6-7-9-10(8-5-2)13-14(3,11)12/h4-5,10H,1-2,6-9H2,3H3/t10-/m1/s1.
What are the key properties of [(4S)-nona-1,8-dien-4-yl] methanesulfonate?
[(4S)-nona-1,8-dien-4-yl] methanesulfonate has a molecular weight of 218.32 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-nona-1,8-dien-4-yl] methanesulfonate is sourced from PubChem (CID 52952537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).