[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate

C20H13NO5S — CID 2955588

IUPAC[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
SMILESN#CC(=Cc1ccc(OC(=O)c2ccco2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13NO5S/c21-14-18(27(23,24)17-5-2-1-3-6-17)13-15-8-10-16(11-9-15)26-20(22)19-7-4-12-25-19/h1-13H
InChIKeyHBCBMOVCSKYOJG-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.84
Rot. Bonds5

About [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate

[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate (PubChem CID 2955588) has the molecular formula C20H13NO5S and a molecular weight of 379.39 g/mol. Its IUPAC name is [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
PubChem CID2955588
Molecular FormulaC20H13NO5S
Molecular Weight379.39 g/mol
Exact Mass379.05
IUPAC Name[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
SMILESN#CC(=Cc1ccc(OC(=O)c2ccco2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H13NO5S/c21-14-18(27(23,24)17-5-2-1-3-6-17)13-15-8-10-16(11-9-15)26-20(22)19-7-4-12-25-19/h1-13H
InChIKeyHBCBMOVCSKYOJG-UHFFFAOYSA-N
XLogP3.84
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950
methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
CID 51138256
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951
(4-methanehydrazonoylphenyl) furan-2-carboxylate
CID 168530481
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4994389
(E)-2-(benzenesulfonyl)-3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2209005
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 88616772

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate (CID 2955588) is [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate is N#CC(=Cc1ccc(OC(=O)c2ccco2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
The InChIKey is HBCBMOVCSKYOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5S/c21-14-18(27(23,24)17-5-2-1-3-6-17)13-15-8-10-16(11-9-15)26-20(22)19-7-4-12-25-19/h1-13H.
What are the key properties of [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2955588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).