(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate

C11H5Cl2NO3S2 — CID 26531666

IUPAC(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Cl)c1
InChIInChI=1S/C11H5Cl2NO3S2/c12-8-5-7(6-14)1-2-9(8)17-19(15,16)11-4-3-10(13)18-11/h1-5H
InChIKeySGLYJNNPECBUED-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.69
Rot. Bonds3

About (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate

(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate (PubChem CID 26531666) has the molecular formula C11H5Cl2NO3S2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate
PubChem CID26531666
Molecular FormulaC11H5Cl2NO3S2
Molecular Weight334.21 g/mol
Exact Mass332.91
IUPAC Name(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Cl)c1
InChIInChI=1S/C11H5Cl2NO3S2/c12-8-5-7(6-14)1-2-9(8)17-19(15,16)11-4-3-10(13)18-11/h1-5H
InChIKeySGLYJNNPECBUED-UHFFFAOYSA-N
XLogP3.69
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
CID 2805763
(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
CID 26531645
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate
CID 26531625
(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820
(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate
CID 26946854
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
CID 55223268
5-chloro-N-(3-chloro-5-cyanophenyl)thiophene-2-sulfonamide
CID 166326122
2-(2-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 63092790
5-chloro-N-[4-(3-cyanoanilino)phenyl]thiophene-2-sulfonamide
CID 112990005
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate?
The IUPAC name of (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate (CID 26531666) is (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate is N#Cc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate?
The InChIKey is SGLYJNNPECBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2NO3S2/c12-8-5-7(6-14)1-2-9(8)17-19(15,16)11-4-3-10(13)18-11/h1-5H.
What are the key properties of (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate?
(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate has a molecular weight of 334.21 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 26531666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).