2-amino-5-ethylnaphthalene-1-sulfonic acid

C12H13NO3S — CID 18729050

IUPAC2-amino-5-ethylnaphthalene-1-sulfonic acid
SMILESCCc1cccc2c(S(=O)(=O)O)c(N)ccc12
InChIInChI=1S/C12H13NO3S/c1-2-8-4-3-5-10-9(8)6-7-11(13)12(10)17(14,15)16/h3-7H,2,13H2,1H3,(H,14,15,16)
InChIKeyDXHHQVGSNVKUBO-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.23
Rot. Bonds2

About 2-amino-5-ethylnaphthalene-1-sulfonic acid

2-amino-5-ethylnaphthalene-1-sulfonic acid (PubChem CID 18729050) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-amino-5-ethylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-5-ethylnaphthalene-1-sulfonic acid
PubChem CID18729050
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-amino-5-ethylnaphthalene-1-sulfonic acid
SMILESCCc1cccc2c(S(=O)(=O)O)c(N)ccc12
InChIInChI=1S/C12H13NO3S/c1-2-8-4-3-5-10-9(8)6-7-11(13)12(10)17(14,15)16/h3-7H,2,13H2,1H3,(H,14,15,16)
InChIKeyDXHHQVGSNVKUBO-UHFFFAOYSA-N
XLogP2.23
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-iodonaphthalene-1-sulfonic acid
CID 163854442
2-ethylaniline;sulfuric acid
CID 67820112
acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid
CID 174796595
2-amino-6-methylnaphthalene-1-sulfonic acid
CID 18729054
2-aminonaphthalene-1,5-disulfonic acid;3-aminonaphthalene-2,7-disulfonic acid
CID 19890199
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
3,4-diaminonaphthalene-1,2-disulfonic acid
CID 3017322
2-ethyl-6-(3-ethyl-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 129051103
pyrene-4,5,9,10-tetrasulfonic acid
CID 164519440
7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid
CID 88611187
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
3-(aminomethyl)benzene-1,2-disulfonic acid
CID 19016710

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethylnaphthalene-1-sulfonic acid?
The IUPAC name of 2-amino-5-ethylnaphthalene-1-sulfonic acid (CID 18729050) is 2-amino-5-ethylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2-amino-5-ethylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2-amino-5-ethylnaphthalene-1-sulfonic acid is CCc1cccc2c(S(=O)(=O)O)c(N)ccc12.
What is the InChIKey of 2-amino-5-ethylnaphthalene-1-sulfonic acid?
The InChIKey is DXHHQVGSNVKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-8-4-3-5-10-9(8)6-7-11(13)12(10)17(14,15)16/h3-7H,2,13H2,1H3,(H,14,15,16).
What are the key properties of 2-amino-5-ethylnaphthalene-1-sulfonic acid?
2-amino-5-ethylnaphthalene-1-sulfonic acid has a molecular weight of 251.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 18729050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).