8-ethyl-5-methylnaphthalene-1-sulfonic acid

C13H14O3S — CID 168755774

IUPAC8-ethyl-5-methylnaphthalene-1-sulfonic acid
SMILESCCc1ccc(C)c2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C13H14O3S/c1-3-10-8-7-9(2)11-5-4-6-12(13(10)11)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyROTDGYHNDKNUMJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.96
Rot. Bonds2

About 8-ethyl-5-methylnaphthalene-1-sulfonic acid

8-ethyl-5-methylnaphthalene-1-sulfonic acid (PubChem CID 168755774) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 8-ethyl-5-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-ethyl-5-methylnaphthalene-1-sulfonic acid
PubChem CID168755774
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name8-ethyl-5-methylnaphthalene-1-sulfonic acid
SMILESCCc1ccc(C)c2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C13H14O3S/c1-3-10-8-7-9(2)11-5-4-6-12(13(10)11)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyROTDGYHNDKNUMJ-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.96
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

8-ethylnaphthalene-1-sulfonic acid
CID 101314983
5,8-dipropylnaphthalene-1-sulfonic acid
CID 101322469
5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
4,8-dipentylnaphthalene-1-sulfonic acid
CID 101322532
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057
5-ethyl-4-methylnaphthalen-1-ol
CID 130033880
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
naphthalene-1,5-disulfonic acid;silver
CID 88762000
8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 122680887
sodium 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
4,5-dibutylnaphthalene-1-sulfonic acid
CID 54390432

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 8-ethyl-5-methylnaphthalene-1-sulfonic acid (CID 168755774) is 8-ethyl-5-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 8-ethyl-5-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 8-ethyl-5-methylnaphthalene-1-sulfonic acid is CCc1ccc(C)c2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 8-ethyl-5-methylnaphthalene-1-sulfonic acid?
The InChIKey is ROTDGYHNDKNUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-3-10-8-7-9(2)11-5-4-6-12(13(10)11)17(14,15)16/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 8-ethyl-5-methylnaphthalene-1-sulfonic acid?
8-ethyl-5-methylnaphthalene-1-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 168755774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).