8-ethylnaphthalene-1-sulfonic acid

C12H12O3S — CID 101314983

IUPAC8-ethylnaphthalene-1-sulfonic acid
SMILESCCc1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C12H12O3S/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)16(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeySBOUMKMLFFSKPD-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.65
Rot. Bonds2

About 8-ethylnaphthalene-1-sulfonic acid

8-ethylnaphthalene-1-sulfonic acid (PubChem CID 101314983) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 8-ethylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-ethylnaphthalene-1-sulfonic acid
PubChem CID101314983
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name8-ethylnaphthalene-1-sulfonic acid
SMILESCCc1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C12H12O3S/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)16(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)
InChIKeySBOUMKMLFFSKPD-UHFFFAOYSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.65
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-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057
7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid
CID 88611187
(8-ethylnaphthalen-1-yl)methanol
CID 59514335
7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid
CID 88611186
5,8-dipropylnaphthalene-1-sulfonic acid
CID 101322469
naphthalene-1-sulfonic acid
CID 158712346
8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
CID 59749914
methanamine;naphthalene-1-sulfonic acid
CID 174421353
7,8-diaminonaphthalene-1-sulfonic acid
CID 82254374
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172

Frequently Asked Questions

What is the IUPAC name of 8-ethylnaphthalene-1-sulfonic acid?
The IUPAC name of 8-ethylnaphthalene-1-sulfonic acid (CID 101314983) is 8-ethylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 8-ethylnaphthalene-1-sulfonic acid?
The canonical SMILES for 8-ethylnaphthalene-1-sulfonic acid is CCc1cccc2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 8-ethylnaphthalene-1-sulfonic acid?
The InChIKey is SBOUMKMLFFSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)16(13,14)15/h3-8H,2H2,1H3,(H,13,14,15).
What are the key properties of 8-ethylnaphthalene-1-sulfonic acid?
8-ethylnaphthalene-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 101314983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).