2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile

C13H6Cl3NO4S — CID 143476608

IUPAC2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc(O)c1O
InChIInChI=1S/C13H6Cl3NO4S/c14-7-2-9(15)13(10(16)3-7)22(20,21)8-1-6(5-17)12(19)11(18)4-8/h1-4,18-19H
InChIKeyDTHSGAMZWHLPNV-UHFFFAOYSA-N
MW378.62 g/mol
LogP3.76
Rot. Bonds2

About 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile

2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile (PubChem CID 143476608) has the molecular formula C13H6Cl3NO4S and a molecular weight of 378.62 g/mol. Its IUPAC name is 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile
PubChem CID143476608
Molecular FormulaC13H6Cl3NO4S
Molecular Weight378.62 g/mol
Exact Mass376.91
IUPAC Name2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc(O)c1O
InChIInChI=1S/C13H6Cl3NO4S/c14-7-2-9(15)13(10(16)3-7)22(20,21)8-1-6(5-17)12(19)11(18)4-8/h1-4,18-19H
InChIKeyDTHSGAMZWHLPNV-UHFFFAOYSA-N
XLogP3.76
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-cyanobenzenesulfonamide
CID 171007997
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649
3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile
CID 16750339
2,3,5-trichlorobenzonitrile
CID 19800061
2,6-dichloro-3,4-dihydroxybenzonitrile
CID 45092966
3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile
CID 21045192
3-cyano-N-(2,4-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 63235815
5-chloro-2-cyanobenzenesulfonamide
CID 43243622
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
5-chloro-3-cyano-N-(2-fluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545879
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile?
The IUPAC name of 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile (CID 143476608) is 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile.
What is the SMILES notation for 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile?
The canonical SMILES for 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile is N#Cc1cc(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc(O)c1O.
What is the InChIKey of 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile?
The InChIKey is DTHSGAMZWHLPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO4S/c14-7-2-9(15)13(10(16)3-7)22(20,21)8-1-6(5-17)12(19)11(18)4-8/h1-4,18-19H.
What are the key properties of 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile?
2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile has a molecular weight of 378.62 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile is sourced from PubChem (CID 143476608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).