2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid

C15H12ClNO3S — CID 129050421

IUPAC2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid
SMILESN#Cc1ccc(C(Cc2ccc(Cl)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C15H12ClNO3S/c16-14-7-3-11(4-8-14)9-15(21(18,19)20)13-5-1-12(10-17)2-6-13/h1-8,15H,9H2,(H,18,19,20)
InChIKeyQDSAAKXYIQDUDI-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid

2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid (PubChem CID 129050421) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid
PubChem CID129050421
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid
SMILESN#Cc1ccc(C(Cc2ccc(Cl)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C15H12ClNO3S/c16-14-7-3-11(4-8-14)9-15(21(18,19)20)13-5-1-12(10-17)2-6-13/h1-8,15H,9H2,(H,18,19,20)
InChIKeyQDSAAKXYIQDUDI-UHFFFAOYSA-N
XLogP3.38
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
4-[[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355702
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
4-[(S)-amino-(4-chlorophenyl)methyl]benzonitrile
CID 124679834
N-[(4-chlorophenyl)-phenylmethyl]-2-[(4-cyanophenyl)methylsulfonyl]acetamide
CID 55756422
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
1-chloro-4-[1-chloro-2-(4-chlorophenyl)ethyl]benzene
CID 529342
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid (CID 129050421) is 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid is N#Cc1ccc(C(Cc2ccc(Cl)cc2)S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid?
The InChIKey is QDSAAKXYIQDUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-14-7-3-11(4-8-14)9-15(21(18,19)20)13-5-1-12(10-17)2-6-13/h1-8,15H,9H2,(H,18,19,20).
What are the key properties of 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid?
2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid has a molecular weight of 321.79 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-cyanophenyl)ethanesulfonic acid is sourced from PubChem (CID 129050421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).