(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate

C15H10NO4S- — CID 9031214

IUPAC(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESO=C([O-])/C(=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO4S/c17-15(18)14(10-11-4-2-1-3-5-11)21-13-8-6-12(7-9-13)16(19)20/h1-10H,(H,17,18)/p-1/b14-10+
InChIKeyXFEQCMMVWFKALS-GXDHUFHOSA-M
MW300.32 g/mol
LogP2.48
Rot. Bonds5

About (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate

(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate (PubChem CID 9031214) has the molecular formula C15H10NO4S- and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
PubChem CID9031214
Molecular FormulaC15H10NO4S-
Molecular Weight300.32 g/mol
Exact Mass300.03
IUPAC Name(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
SMILESO=C([O-])/C(=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO4S/c17-15(18)14(10-11-4-2-1-3-5-11)21-13-8-6-12(7-9-13)16(19)20/h1-10H,(H,17,18)/p-1/b14-10+
InChIKeyXFEQCMMVWFKALS-GXDHUFHOSA-M
XLogP2.48
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.48
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

(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
CID 9031319
2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate
CID 7055738
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
carbonic acid;methane;nitrobenzene
CID 173344007
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
2-anilino-3-(4-nitrophenyl)prop-2-enoic acid
CID 151541425
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
(4-nitrophenyl) N-phenylbenzenecarboximidothioate
CID 601888
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
The IUPAC name of (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate (CID 9031214) is (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate.
What is the SMILES notation for (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
The canonical SMILES for (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate is O=C([O-])/C(=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
The InChIKey is XFEQCMMVWFKALS-GXDHUFHOSA-M. The full InChI is InChI=1S/C15H11NO4S/c17-15(18)14(10-11-4-2-1-3-5-11)21-13-8-6-12(7-9-13)16(19)20/h1-10H,(H,17,18)/p-1/b14-10+.
What are the key properties of (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate?
(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate has a molecular weight of 300.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate is sourced from PubChem (CID 9031214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).