1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid

C9H9FO3S — CID 134967430

IUPAC1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid
SMILESC=CC(c1cccc(F)c1)S(=O)(=O)O
InChIInChI=1S/C9H9FO3S/c1-2-9(14(11,12)13)7-4-3-5-8(10)6-7/h2-6,9H,1H2,(H,11,12,13)
InChIKeyAQGXVJXEKBTQHH-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.94
Rot. Bonds3

About 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid

1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid (PubChem CID 134967430) has the molecular formula C9H9FO3S and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid
PubChem CID134967430
Molecular FormulaC9H9FO3S
Molecular Weight216.23 g/mol
Exact Mass216.03
IUPAC Name1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid
SMILESC=CC(c1cccc(F)c1)S(=O)(=O)O
InChIInChI=1S/C9H9FO3S/c1-2-9(14(11,12)13)7-4-3-5-8(10)6-7/h2-6,9H,1H2,(H,11,12,13)
InChIKeyAQGXVJXEKBTQHH-UHFFFAOYSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid?
The IUPAC name of 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid (CID 134967430) is 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid is C=CC(c1cccc(F)c1)S(=O)(=O)O.
What is the InChIKey of 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid?
The InChIKey is AQGXVJXEKBTQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3S/c1-2-9(14(11,12)13)7-4-3-5-8(10)6-7/h2-6,9H,1H2,(H,11,12,13).
What are the key properties of 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid?
1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid has a molecular weight of 216.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 134967430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).