[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate

C16H13FO4S — CID 6163648

IUPAC[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FO4S/c1-22(19,20)21-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+
InChIKeyHJZBIJOEVWFQKD-NYYWCZLTSA-N
MW320.34 g/mol
LogP3.06
Rot. Bonds5

About [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate

[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate (PubChem CID 6163648) has the molecular formula C16H13FO4S and a molecular weight of 320.34 g/mol. Its IUPAC name is [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate
PubChem CID6163648
Molecular FormulaC16H13FO4S
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FO4S/c1-22(19,20)21-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+
InChIKeyHJZBIJOEVWFQKD-NYYWCZLTSA-N
XLogP3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate (CID 6163648) is [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate?
The InChIKey is HJZBIJOEVWFQKD-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H13FO4S/c1-22(19,20)21-15-9-5-13(6-10-15)16(18)11-4-12-2-7-14(17)8-3-12/h2-11H,1H3/b11-4+.
What are the key properties of [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate?
[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate has a molecular weight of 320.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl] methanesulfonate is sourced from PubChem (CID 6163648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).