3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid

C10H10Cl2O3S — CID 173463121

IUPAC3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid
SMILESCC(=Cc1c(Cl)cccc1Cl)CS(=O)(=O)O
InChIInChI=1S/C10H10Cl2O3S/c1-7(6-16(13,14)15)5-8-9(11)3-2-4-10(8)12/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyJFXXYARLYOEPNE-UHFFFAOYSA-N
MW281.16 g/mol
LogP3.28
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid

3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid (PubChem CID 173463121) has the molecular formula C10H10Cl2O3S and a molecular weight of 281.16 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid
PubChem CID173463121
Molecular FormulaC10H10Cl2O3S
Molecular Weight281.16 g/mol
Exact Mass279.97
IUPAC Name3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid
SMILESCC(=Cc1c(Cl)cccc1Cl)CS(=O)(=O)O
InChIInChI=1S/C10H10Cl2O3S/c1-7(6-16(13,14)15)5-8-9(11)3-2-4-10(8)12/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyJFXXYARLYOEPNE-UHFFFAOYSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-2-methylprop-2-en-1-ol
CID 79334453
(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid
CID 90018909
1-chloro-3-methyl-2-(2-methylprop-1-enyl)benzene
CID 134266599
2-[(2,6-dichlorophenyl)methylidene]butan-1-ol
CID 79335321
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
2,6-dichlorobenzaldehyde;ethane
CID 90823593
1,3-dichloro-2-[(E)-2-fluoro-2-phenylethenyl]benzene
CID 175008181
(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
CID 170873125
[(E)-(2,6-dichlorophenyl)methylideneamino] acetate
CID 165348151
N-[(2-chloro-6-ethylphenyl)methylidene]hydroxylamine
CID 154334394
2-(2-chlorophenyl)-2-methylpropane-1-sulfonic acid
CID 115046430
N-tert-butyl-2-[(2,6-dichlorophenyl)methylidene]butan-1-amine
CID 79329244

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid?
The IUPAC name of 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid (CID 173463121) is 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid is CC(=Cc1c(Cl)cccc1Cl)CS(=O)(=O)O.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid?
The InChIKey is JFXXYARLYOEPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3S/c1-7(6-16(13,14)15)5-8-9(11)3-2-4-10(8)12/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid?
3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid has a molecular weight of 281.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2-methylprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 173463121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).