3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile

C14H9ClN2O6S — CID 16750339

IUPAC3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile
SMILESCc1c(Cl)cc(C#N)cc1S(=O)(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O6S/c1-7-10(15)2-8(6-16)3-13(7)24(22,23)9-4-11(17(20)21)14(19)12(18)5-9/h2-5,18-19H,1H3
InChIKeyOYOJHBMAPRRWJC-UHFFFAOYSA-N
MW368.75 g/mol
LogP2.67
Rot. Bonds3

About 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile

3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile (PubChem CID 16750339) has the molecular formula C14H9ClN2O6S and a molecular weight of 368.75 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile
PubChem CID16750339
Molecular FormulaC14H9ClN2O6S
Molecular Weight368.75 g/mol
Exact Mass367.99
IUPAC Name3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile
SMILESCc1c(Cl)cc(C#N)cc1S(=O)(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O6S/c1-7-10(15)2-8(6-16)3-13(7)24(22,23)9-4-11(17(20)21)14(19)12(18)5-9/h2-5,18-19H,1H3
InChIKeyOYOJHBMAPRRWJC-UHFFFAOYSA-N
XLogP2.67
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
4-hydroxy-3-methylsulfanyl-5-nitrobenzonitrile
CID 68725519
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile (CID 16750339) is 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile is Cc1c(Cl)cc(C#N)cc1S(=O)(=O)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile?
The InChIKey is OYOJHBMAPRRWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O6S/c1-7-10(15)2-8(6-16)3-13(7)24(22,23)9-4-11(17(20)21)14(19)12(18)5-9/h2-5,18-19H,1H3.
What are the key properties of 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile?
3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile has a molecular weight of 368.75 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dihydroxy-5-nitrophenyl)sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 16750339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).