(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate

C15H9FNO4S- — CID 9031226

IUPAC(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
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)/p-1/b14-9+
InChIKeyFYPNXKLGQTYHCD-NTEUORMPSA-M
MW318.31 g/mol
LogP2.62
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate

(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate (PubChem CID 9031226) has the molecular formula C15H9FNO4S- and a molecular weight of 318.31 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
PubChem CID9031226
Molecular FormulaC15H9FNO4S-
Molecular Weight318.31 g/mol
Exact Mass318.02
IUPAC Name(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
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)/p-1/b14-9+
InChIKeyFYPNXKLGQTYHCD-NTEUORMPSA-M
XLogP2.62
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.62
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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Related Compounds

2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
1-(Benzylsulfanyl)-2-fluoro-4-nitrobenzene
CID 97109534
S-(4-nitrophenyl) benzenecarbothioate
CID 299241
1-nitro-4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylbenzene
CID 139205096
S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
CID 24938529
1-Fluoro-3-(4-nitrophenylsulfanyl)methyl-benzene
CID 22137895
1,2-Difluoro-3-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 53516894
[(E)-1-[3-fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
CID 59509821
1,3-Difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69422658
1-(Fluoromethyl)-3-(4-nitrophenyl)sulfanylbenzene
CID 69776264
[1-[3-Fluoro-4-(4-nitrophenyl)sulfanylphenyl]ethylideneamino] acetate
CID 72310897
S-benzyl 3-(4-fluoro-3-nitrophenyl)prop-2-enethioate
CID 87580725

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate (CID 9031226) is (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate 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-enoate?
The InChIKey is FYPNXKLGQTYHCD-NTEUORMPSA-M. 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)/p-1/b14-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate?
(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate has a molecular weight of 318.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 9031226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).