2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid

C11H13NO5S — CID 175411692

IUPAC2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid
SMILESCOC1(S(=O)(=O)O)c2c(O)cccc2C=CC1N
InChIInChI=1S/C11H13NO5S/c1-17-11(18(14,15)16)9(12)6-5-7-3-2-4-8(13)10(7)11/h2-6,9,13H,12H2,1H3,(H,14,15,16)
InChIKeyKFMPUPIOHOPUNO-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.43
Rot. Bonds2

About 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid

2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid (PubChem CID 175411692) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid
PubChem CID175411692
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid
SMILESCOC1(S(=O)(=O)O)c2c(O)cccc2C=CC1N
InChIInChI=1S/C11H13NO5S/c1-17-11(18(14,15)16)9(12)6-5-7-3-2-4-8(13)10(7)11/h2-6,9,13H,12H2,1H3,(H,14,15,16)
InChIKeyKFMPUPIOHOPUNO-UHFFFAOYSA-N
XLogP0.43
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid?
The IUPAC name of 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid (CID 175411692) is 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid?
The canonical SMILES for 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid is COC1(S(=O)(=O)O)c2c(O)cccc2C=CC1N.
What is the InChIKey of 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid?
The InChIKey is KFMPUPIOHOPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-17-11(18(14,15)16)9(12)6-5-7-3-2-4-8(13)10(7)11/h2-6,9,13H,12H2,1H3,(H,14,15,16).
What are the key properties of 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid?
2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid has a molecular weight of 271.29 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid is sourced from PubChem (CID 175411692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).