(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid

C15H9F2NO4S — CID 9031314

IUPAC(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(F)c(F)c1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9F2NO4S/c16-12-6-1-9(7-13(12)17)8-14(15(19)20)23-11-4-2-10(3-5-11)18(21)22/h1-8H,(H,19,20)/b14-8+
InChIKeyLZTZYOOAPHOOOF-RIYZIHGNSA-N
MW337.30 g/mol
LogP4.09
Rot. Bonds5

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

(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid (PubChem CID 9031314) has the molecular formula C15H9F2NO4S and a molecular weight of 337.30 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
PubChem CID9031314
Molecular FormulaC15H9F2NO4S
Molecular Weight337.30 g/mol
Exact Mass337.02
IUPAC Name(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(F)c(F)c1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H9F2NO4S/c16-12-6-1-9(7-13(12)17)8-14(15(19)20)23-11-4-2-10(3-5-11)18(21)22/h1-8H,(H,19,20)/b14-8+
InChIKeyLZTZYOOAPHOOOF-RIYZIHGNSA-N
XLogP4.09
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 54.09
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-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid (CID 9031314) is (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid is O=C(O)/C(=C\c1ccc(F)c(F)c1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
The InChIKey is LZTZYOOAPHOOOF-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H9F2NO4S/c16-12-6-1-9(7-13(12)17)8-14(15(19)20)23-11-4-2-10(3-5-11)18(21)22/h1-8H,(H,19,20)/b14-8+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid?
(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid has a molecular weight of 337.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 9031314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).