(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate

C15H8F2NO4S- — CID 9031313

IUPAC(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
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)/p-1/b14-8+
InChIKeyLZTZYOOAPHOOOF-RIYZIHGNSA-M
MW336.30 g/mol
LogP2.76
Rot. Bonds5

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

(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate (PubChem CID 9031313) has the molecular formula C15H8F2NO4S- and a molecular weight of 336.30 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
PubChem CID9031313
Molecular FormulaC15H8F2NO4S-
Molecular Weight336.30 g/mol
Exact Mass336.01
IUPAC Name(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
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)/p-1/b14-8+
InChIKeyLZTZYOOAPHOOOF-RIYZIHGNSA-M
XLogP2.76
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-enoate?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate (CID 9031313) is (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate 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-enoate?
The InChIKey is LZTZYOOAPHOOOF-RIYZIHGNSA-M. 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)/p-1/b14-8+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate?
(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate has a molecular weight of 336.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 9031313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).