3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid

C24H20ClNO3S — CID 87672175

IUPAC3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid
SMILESC/C(=C/Cc1ccccc1C#N)Cc1c(-c2ccc(Cl)cc2)cccc1S(=O)(=O)O
InChIInChI=1S/C24H20ClNO3S/c1-17(9-10-18-5-2-3-6-20(18)16-26)15-23-22(19-11-13-21(25)14-12-19)7-4-8-24(23)30(27,28)29/h2-9,11-14H,10,15H2,1H3,(H,27,28,29)/b17-9-
InChIKeyFLHCQBHPGYNIGT-MFOYZWKCSA-N
MW437.95 g/mol
LogP5.86
Rot. Bonds6

About 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid

3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid (PubChem CID 87672175) has the molecular formula C24H20ClNO3S and a molecular weight of 437.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid
PubChem CID87672175
Molecular FormulaC24H20ClNO3S
Molecular Weight437.95 g/mol
Exact Mass437.09
IUPAC Name3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid
SMILESC/C(=C/Cc1ccccc1C#N)Cc1c(-c2ccc(Cl)cc2)cccc1S(=O)(=O)O
InChIInChI=1S/C24H20ClNO3S/c1-17(9-10-18-5-2-3-6-20(18)16-26)15-23-22(19-11-13-21(25)14-12-19)7-4-8-24(23)30(27,28)29/h2-9,11-14H,10,15H2,1H3,(H,27,28,29)/b17-9-
InChIKeyFLHCQBHPGYNIGT-MFOYZWKCSA-N
XLogP5.86
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)benzonitrile;hydrochloride
CID 175053913
2,6-bis(4-chlorophenyl)benzenesulfonic acid
CID 174866893
2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 94804869
1,2-diethyl-3-phenylbenzene;oxalonitrile
CID 174716651
N-[[2-(4-chlorophenyl)phenyl]methyl]ethanamine
CID 54911635
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
2-[4-[di(propan-2-yl)amino]phenyl]benzonitrile
CID 172797164
2-[(3-chloroanilino)methyl]benzonitrile
CID 28580577
1-[2-(4-chlorophenyl)phenyl]fluoren-9-one
CID 130380105
(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 2640388
1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115360457
3-(2-hydroxyethyl)-2-(hydroxymethyl)benzenesulfonic acid
CID 87773616

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid (CID 87672175) is 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid is C/C(=C/Cc1ccccc1C#N)Cc1c(-c2ccc(Cl)cc2)cccc1S(=O)(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid?
The InChIKey is FLHCQBHPGYNIGT-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H20ClNO3S/c1-17(9-10-18-5-2-3-6-20(18)16-26)15-23-22(19-11-13-21(25)14-12-19)7-4-8-24(23)30(27,28)29/h2-9,11-14H,10,15H2,1H3,(H,27,28,29)/b17-9-.
What are the key properties of 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid?
3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid has a molecular weight of 437.95 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(Z)-4-(2-cyanophenyl)-2-methylbut-2-enyl]benzenesulfonic acid is sourced from PubChem (CID 87672175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).