(E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

C14H16FNO4S — CID 116529772

IUPAC(E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCC1CCCN1S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4S/c1-10-3-2-8-16(10)21(19,20)13-6-4-11(9-12(13)15)5-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-5+
InChIKeyJUXUOGUNNMLJEX-FNORWQNLSA-N
MW313.35 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (PubChem CID 116529772) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
PubChem CID116529772
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name(E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCC1CCCN1S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H16FNO4S/c1-10-3-2-8-16(10)21(19,20)13-6-4-11(9-12(13)15)5-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-5+
InChIKeyJUXUOGUNNMLJEX-FNORWQNLSA-N
XLogP2.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid (CID 116529772) is (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is CC1CCCN1S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The InChIKey is JUXUOGUNNMLJEX-FNORWQNLSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-10-3-2-8-16(10)21(19,20)13-6-4-11(9-12(13)15)5-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 116529772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).