(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid

C15H10FNO4S — CID 9031227

IUPAC(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(F)cc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10FNO4S/c16-11-3-1-10(2-4-11)9-14(15(18)19)22-13-7-5-12(6-8-13)17(20)21/h1-9H,(H,18,19)/b14-9+
InChIKeyFYPNXKLGQTYHCD-NTEUORMPSA-N
MW319.31 g/mol
LogP3.95
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid

(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid (PubChem CID 9031227) has the molecular formula C15H10FNO4S and a molecular weight of 319.31 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
PubChem CID9031227
Molecular FormulaC15H10FNO4S
Molecular Weight319.31 g/mol
Exact Mass319.03
IUPAC Name(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(F)cc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10FNO4S/c16-11-3-1-10(2-4-11)9-14(15(18)19)22-13-7-5-12(6-8-13)17(20)21/h1-9H,(H,18,19)/b14-9+
InChIKeyFYPNXKLGQTYHCD-NTEUORMPSA-N
XLogP3.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid (CID 9031227) is (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid is O=C(O)/C(=C\c1ccc(F)cc1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The InChIKey is FYPNXKLGQTYHCD-NTEUORMPSA-N. The full InChI is InChI=1S/C15H10FNO4S/c16-11-3-1-10(2-4-11)9-14(15(18)19)22-13-7-5-12(6-8-13)17(20)21/h1-9H,(H,18,19)/b14-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid has a molecular weight of 319.31 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 9031227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).