ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate

C11H11NO6S — CID 15327324

IUPACethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C=C\S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6S/c1-2-18-11(13)7-8-19(16,17)10-5-3-9(4-6-10)12(14)15/h3-8H,2H2,1H3/b8-7-
InChIKeyOHNBLNLSFPOWTC-FPLPWBNLSA-N
MW285.28 g/mol
LogP1.45
Rot. Bonds5

About ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate

ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate (PubChem CID 15327324) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
PubChem CID15327324
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Nameethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
SMILESCCOC(=O)/C=C\S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO6S/c1-2-18-11(13)7-8-19(16,17)10-5-3-9(4-6-10)12(14)15/h3-8H,2H2,1H3/b8-7-
InChIKeyOHNBLNLSFPOWTC-FPLPWBNLSA-N
XLogP1.45
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
S-ethyl (2E,7E)-8-(4-nitrophenyl)sulfonylocta-2,7-dienethioate
CID 101357170

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate (CID 15327324) is ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate is CCOC(=O)/C=C\S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate?
The InChIKey is OHNBLNLSFPOWTC-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H11NO6S/c1-2-18-11(13)7-8-19(16,17)10-5-3-9(4-6-10)12(14)15/h3-8H,2H2,1H3/b8-7-.
What are the key properties of ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate?
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate has a molecular weight of 285.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate is sourced from PubChem (CID 15327324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).