3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid

C12H8Cl2O3S — CID 21496803

IUPAC3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid
SMILESC=Cc1c(Cl)cc(S(=O)(=O)O)c2ccc(Cl)cc12
InChIInChI=1S/C12H8Cl2O3S/c1-2-8-10-5-7(13)3-4-9(10)12(6-11(8)14)18(15,16)17/h2-6H,1H2,(H,15,16,17)
InChIKeyDFUKCVSDQFYFRR-UHFFFAOYSA-N
MW303.17 g/mol
LogP4.04
Rot. Bonds2

About 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid

3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid (PubChem CID 21496803) has the molecular formula C12H8Cl2O3S and a molecular weight of 303.17 g/mol. Its IUPAC name is 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid
PubChem CID21496803
Molecular FormulaC12H8Cl2O3S
Molecular Weight303.17 g/mol
Exact Mass301.96
IUPAC Name3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid
SMILESC=Cc1c(Cl)cc(S(=O)(=O)O)c2ccc(Cl)cc12
InChIInChI=1S/C12H8Cl2O3S/c1-2-8-10-5-7(13)3-4-9(10)12(6-11(8)14)18(15,16)17/h2-6H,1H2,(H,15,16,17)
InChIKeyDFUKCVSDQFYFRR-UHFFFAOYSA-N
XLogP4.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 54.04
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

barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
4-ethenyl-3-methylnaphthalene-1-sulfonic acid
CID 139841708
CID 172733861
CID 172733861
4-chloro-2-chlorosulfonylbenzenesulfonic acid
CID 174481870
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160
2-carbonochloridoyl-5-chlorobenzenesulfonic acid
CID 141290321
2,3-dichloro-4-ethenylbenzenesulfonic acid
CID 20549537
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid (CID 21496803) is 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid is C=Cc1c(Cl)cc(S(=O)(=O)O)c2ccc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid?
The InChIKey is DFUKCVSDQFYFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O3S/c1-2-8-10-5-7(13)3-4-9(10)12(6-11(8)14)18(15,16)17/h2-6H,1H2,(H,15,16,17).
What are the key properties of 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid?
3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid has a molecular weight of 303.17 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 21496803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).