2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol

C12H16N2O4S — CID 159105247

IUPAC2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol
SMILESNCCS(=O)(=O)O.Nc1ccc2cccc(O)c2c1
InChIInChI=1S/C10H9NO.C2H7NO3S/c11-8-5-4-7-2-1-3-10(12)9(7)6-8;3-1-2-7(4,5)6/h1-6,12H,11H2;1-3H2,(H,4,5,6)
InChIKeyKDUMGPDNJHXBFY-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.96
Rot. Bonds2

About 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol

2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol (PubChem CID 159105247) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol
PubChem CID159105247
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol
SMILESNCCS(=O)(=O)O.Nc1ccc2cccc(O)c2c1
InChIInChI=1S/C10H9NO.C2H7NO3S/c11-8-5-4-7-2-1-3-10(12)9(7)6-8;3-1-2-7(4,5)6/h1-6,12H,11H2;1-3H2,(H,4,5,6)
InChIKeyKDUMGPDNJHXBFY-UHFFFAOYSA-N
XLogP0.96
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1,5-bis(7-aminonaphthalen-1-yl)pentan-3-one
CID 176830379
6-amino-4-hydroxynaphthalene-2-sulfonamide
CID 22766301
2-(7-aminonaphthalen-1-yl)sulfonylethenesulfonic acid
CID 88668013
acridin-3-amine;sulfuric acid;hydrate
CID 175099917
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
2-aminoethanesulfonic acid;1,2-diphenylethene-1,2-diol
CID 175787533
7-aminonaphthalene-1-thiol
CID 4713131
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde
CID 174561348
methanesulfonic acid;phenanthren-1-ol
CID 175029052

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol?
The IUPAC name of 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol (CID 159105247) is 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol.
What is the SMILES notation for 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol?
The canonical SMILES for 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol is NCCS(=O)(=O)O.Nc1ccc2cccc(O)c2c1.
What is the InChIKey of 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol?
The InChIKey is KDUMGPDNJHXBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C2H7NO3S/c11-8-5-4-7-2-1-3-10(12)9(7)6-8;3-1-2-7(4,5)6/h1-6,12H,11H2;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol?
2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol has a molecular weight of 284.34 g/mol, XLogP of 0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol is sourced from PubChem (CID 159105247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).