1-(3,4-dicyanophenyl)ethanesulfonic acid

C10H8N2O3S — CID 175315893

IUPAC1-(3,4-dicyanophenyl)ethanesulfonic acid
SMILESCC(c1ccc(C#N)c(C#N)c1)S(=O)(=O)O
InChIInChI=1S/C10H8N2O3S/c1-7(16(13,14)15)8-2-3-9(5-11)10(4-8)6-12/h2-4,7H,1H3,(H,13,14,15)
InChIKeyYFNQKPQMVMSENE-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.38
Rot. Bonds2

About 1-(3,4-dicyanophenyl)ethanesulfonic acid

1-(3,4-dicyanophenyl)ethanesulfonic acid (PubChem CID 175315893) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-(3,4-dicyanophenyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(3,4-dicyanophenyl)ethanesulfonic acid
PubChem CID175315893
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name1-(3,4-dicyanophenyl)ethanesulfonic acid
SMILESCC(c1ccc(C#N)c(C#N)c1)S(=O)(=O)O
InChIInChI=1S/C10H8N2O3S/c1-7(16(13,14)15)8-2-3-9(5-11)10(4-8)6-12/h2-4,7H,1H3,(H,13,14,15)
InChIKeyYFNQKPQMVMSENE-UHFFFAOYSA-N
XLogP1.38
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylethanesulfonic acid
CID 10997746
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
N-(3,4-dicyanophenyl)acetamide
CID 12938829
4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile
CID 11528530
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
2-(3-cyano-4-methylphenyl)propanoic acid
CID 130536559
5-[methylsulfonyl(phenyl)methyl]-2-phenylbenzonitrile
CID 174262740
5-(1-hydroxyethyl)-2-phenylbenzonitrile
CID 67456846
N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
CID 107796552
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dicyanophenyl)ethanesulfonic acid?
The IUPAC name of 1-(3,4-dicyanophenyl)ethanesulfonic acid (CID 175315893) is 1-(3,4-dicyanophenyl)ethanesulfonic acid.
What is the SMILES notation for 1-(3,4-dicyanophenyl)ethanesulfonic acid?
The canonical SMILES for 1-(3,4-dicyanophenyl)ethanesulfonic acid is CC(c1ccc(C#N)c(C#N)c1)S(=O)(=O)O.
What is the InChIKey of 1-(3,4-dicyanophenyl)ethanesulfonic acid?
The InChIKey is YFNQKPQMVMSENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c1-7(16(13,14)15)8-2-3-9(5-11)10(4-8)6-12/h2-4,7H,1H3,(H,13,14,15).
What are the key properties of 1-(3,4-dicyanophenyl)ethanesulfonic acid?
1-(3,4-dicyanophenyl)ethanesulfonic acid has a molecular weight of 236.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dicyanophenyl)ethanesulfonic acid is sourced from PubChem (CID 175315893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).