[(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate

C12H14F2O3S — CID 170782113

IUPAC[(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate
SMILESCS(=O)(=O)OCC/C=C\Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O3S/c1-18(15,16)17-6-4-2-3-5-10-7-11(13)9-12(14)8-10/h2-3,7-9H,4-6H2,1H3/b3-2-
InChIKeyQUJCYJITXRPNHM-IHWYPQMZSA-N
MW276.30 g/mol
LogP2.43
Rot. Bonds6

About [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate

[(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate (PubChem CID 170782113) has the molecular formula C12H14F2O3S and a molecular weight of 276.30 g/mol. Its IUPAC name is [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate.

Molecular Properties

Compound Name[(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate
PubChem CID170782113
Molecular FormulaC12H14F2O3S
Molecular Weight276.30 g/mol
Exact Mass276.06
IUPAC Name[(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate
SMILESCS(=O)(=O)OCC/C=C\Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H14F2O3S/c1-18(15,16)17-6-4-2-3-5-10-7-11(13)9-12(14)8-10/h2-3,7-9H,4-6H2,1H3/b3-2-
InChIKeyQUJCYJITXRPNHM-IHWYPQMZSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.43
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 [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate?
The IUPAC name of [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate (CID 170782113) is [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate.
What is the SMILES notation for [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate?
The canonical SMILES for [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate is CS(=O)(=O)OCC/C=C\Cc1cc(F)cc(F)c1.
What is the InChIKey of [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate?
The InChIKey is QUJCYJITXRPNHM-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H14F2O3S/c1-18(15,16)17-6-4-2-3-5-10-7-11(13)9-12(14)8-10/h2-3,7-9H,4-6H2,1H3/b3-2-.
What are the key properties of [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate?
[(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate has a molecular weight of 276.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-(3,5-difluorophenyl)pent-3-enyl] methanesulfonate is sourced from PubChem (CID 170782113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).