3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile

C16H10BrCl2NO4S — CID 76871258

IUPAC3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
SMILESCOc1cc(C=C(C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)c(Br)cc1O
InChIInChI=1S/C16H10BrCl2NO4S/c1-24-15-5-9(12(17)7-14(15)21)4-11(8-20)25(22,23)16-6-10(18)2-3-13(16)19/h2-7,21H,1H3
InChIKeySGAOSEIRNMDUCP-UHFFFAOYSA-N
MW463.14 g/mol
LogP4.81
Rot. Bonds4

About 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 76871258) has the molecular formula C16H10BrCl2NO4S and a molecular weight of 463.14 g/mol. Its IUPAC name is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
PubChem CID76871258
Molecular FormulaC16H10BrCl2NO4S
Molecular Weight463.14 g/mol
Exact Mass460.89
IUPAC Name3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
SMILESCOc1cc(C=C(C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)c(Br)cc1O
InChIInChI=1S/C16H10BrCl2NO4S/c1-24-15-5-9(12(17)7-14(15)21)4-11(8-20)25(22,23)16-6-10(18)2-3-13(16)19/h2-7,21H,1H3
InChIKeySGAOSEIRNMDUCP-UHFFFAOYSA-N
XLogP4.81
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.14
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile (CID 76871258) is 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile is COc1cc(C=C(C#N)S(=O)(=O)c2cc(Cl)ccc2Cl)c(Br)cc1O.
What is the InChIKey of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is SGAOSEIRNMDUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2NO4S/c1-24-15-5-9(12(17)7-14(15)21)4-11(8-20)25(22,23)16-6-10(18)2-3-13(16)19/h2-7,21H,1H3.
What are the key properties of 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 463.14 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 76871258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).