(3-cyanophenyl) 5-methylthiophene-2-sulfonate

C12H9NO3S2 — CID 47109822

IUPAC(3-cyanophenyl) 5-methylthiophene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C#N)c2)s1
InChIInChI=1S/C12H9NO3S2/c1-9-5-6-12(17-9)18(14,15)16-11-4-2-3-10(7-11)8-13/h2-7H,1H3
InChIKeyJMJQZZPUZZCCEB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.70
Rot. Bonds3

About (3-cyanophenyl) 5-methylthiophene-2-sulfonate

(3-cyanophenyl) 5-methylthiophene-2-sulfonate (PubChem CID 47109822) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3-cyanophenyl) 5-methylthiophene-2-sulfonate.

Molecular Properties

Compound Name(3-cyanophenyl) 5-methylthiophene-2-sulfonate
PubChem CID47109822
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name(3-cyanophenyl) 5-methylthiophene-2-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C#N)c2)s1
InChIInChI=1S/C12H9NO3S2/c1-9-5-6-12(17-9)18(14,15)16-11-4-2-3-10(7-11)8-13/h2-7H,1H3
InChIKeyJMJQZZPUZZCCEB-UHFFFAOYSA-N
XLogP2.70
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-cyanophenyl) 5-methylthiophene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-cyanophenyl) 2-cyanobenzenesulfonate
CID 25496663
(3-cyanophenyl) 3-chlorobenzenesulfonate
CID 51169238
(3-cyanophenyl) propane-1-sulfonate
CID 174308289
(3-cyanophenyl) 3,4-difluorobenzenesulfonate
CID 51169234
(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate
CID 26531666
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
(3-cyanophenyl) cyanate
CID 134259418
3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 86953423
3-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzonitrile
CID 63312672
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
CID 174965315
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 5-methylthiophene-2-sulfonate?
The IUPAC name of (3-cyanophenyl) 5-methylthiophene-2-sulfonate (CID 47109822) is (3-cyanophenyl) 5-methylthiophene-2-sulfonate.
What is the SMILES notation for (3-cyanophenyl) 5-methylthiophene-2-sulfonate?
The canonical SMILES for (3-cyanophenyl) 5-methylthiophene-2-sulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C#N)c2)s1.
What is the InChIKey of (3-cyanophenyl) 5-methylthiophene-2-sulfonate?
The InChIKey is JMJQZZPUZZCCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S2/c1-9-5-6-12(17-9)18(14,15)16-11-4-2-3-10(7-11)8-13/h2-7H,1H3.
What are the key properties of (3-cyanophenyl) 5-methylthiophene-2-sulfonate?
(3-cyanophenyl) 5-methylthiophene-2-sulfonate has a molecular weight of 279.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 5-methylthiophene-2-sulfonate is sourced from PubChem (CID 47109822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).