4-ethenyl-3-methylnaphthalene-1-sulfonic acid

C13H12O3S — CID 139841708

IUPAC4-ethenyl-3-methylnaphthalene-1-sulfonic acid
SMILESC=Cc1c(C)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H12O3S/c1-3-10-9(2)8-13(17(14,15)16)12-7-5-4-6-11(10)12/h3-8H,1H2,2H3,(H,14,15,16)
InChIKeyBHWXGAZSSKKUCK-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.04
Rot. Bonds2

About 4-ethenyl-3-methylnaphthalene-1-sulfonic acid

4-ethenyl-3-methylnaphthalene-1-sulfonic acid (PubChem CID 139841708) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-ethenyl-3-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethenyl-3-methylnaphthalene-1-sulfonic acid
PubChem CID139841708
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name4-ethenyl-3-methylnaphthalene-1-sulfonic acid
SMILESC=Cc1c(C)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H12O3S/c1-3-10-9(2)8-13(17(14,15)16)12-7-5-4-6-11(10)12/h3-8H,1H2,2H3,(H,14,15,16)
InChIKeyBHWXGAZSSKKUCK-UHFFFAOYSA-N
XLogP3.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.04
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

2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
1,2-bis(ethenyl)-3,5-dimethylbenzo[10]annulene
CID 143743667
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
CID 126569140
CID 126569140
2-methylbenzenesulfonic acid;styrene;sulfane
CID 174831179
1-chloro-2-ethenyl-3-methylnaphthalene
CID 67126076
9-ethenyl-10-methylphenanthrene
CID 123648763
2-methylbenzenesulfonic acid
CID 6925
2-ethenylbenzenesulfonic acid
CID 161490655
3,6-dichloro-4-ethenylnaphthalene-1-sulfonic acid
CID 21496803
(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid
CID 153309938

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 4-ethenyl-3-methylnaphthalene-1-sulfonic acid (CID 139841708) is 4-ethenyl-3-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-ethenyl-3-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 4-ethenyl-3-methylnaphthalene-1-sulfonic acid is C=Cc1c(C)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-ethenyl-3-methylnaphthalene-1-sulfonic acid?
The InChIKey is BHWXGAZSSKKUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-3-10-9(2)8-13(17(14,15)16)12-7-5-4-6-11(10)12/h3-8H,1H2,2H3,(H,14,15,16).
What are the key properties of 4-ethenyl-3-methylnaphthalene-1-sulfonic acid?
4-ethenyl-3-methylnaphthalene-1-sulfonic acid has a molecular weight of 248.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 139841708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).