3-amino-1,4-dihydroxynaphthalene-2-sulfinate

C10H8NO4S- — CID 148794117

IUPAC3-amino-1,4-dihydroxynaphthalene-2-sulfinate
SMILESNc1c(S(=O)[O-])c(O)c2ccccc2c1O
InChIInChI=1S/C10H9NO4S/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)16(14)15/h1-4,12-13H,11H2,(H,14,15)/p-1
InChIKeyCAEBKDSUVFZJRG-UHFFFAOYSA-M
MW238.24 g/mol
LogP1.07
Rot. Bonds1

About 3-amino-1,4-dihydroxynaphthalene-2-sulfinate

3-amino-1,4-dihydroxynaphthalene-2-sulfinate (PubChem CID 148794117) has the molecular formula C10H8NO4S- and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-amino-1,4-dihydroxynaphthalene-2-sulfinate.

Molecular Properties

Compound Name3-amino-1,4-dihydroxynaphthalene-2-sulfinate
PubChem CID148794117
Molecular FormulaC10H8NO4S-
Molecular Weight238.24 g/mol
Exact Mass238.02
IUPAC Name3-amino-1,4-dihydroxynaphthalene-2-sulfinate
SMILESNc1c(S(=O)[O-])c(O)c2ccccc2c1O
InChIInChI=1S/C10H9NO4S/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)16(14)15/h1-4,12-13H,11H2,(H,14,15)/p-1
InChIKeyCAEBKDSUVFZJRG-UHFFFAOYSA-M
XLogP1.07
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,4-dihydroxynaphthalene-1-sulfinate
CID 171396608
3-amino-1,4-dihydroxynaphthalene-2-carboxylic acid
CID 101198518
3-amino-1,4-dihydroxynaphthalene-2-carbaldehyde
CID 59553034
1,4-diaminonaphthalene-2,3-diol
CID 82254150
hydrogen sulfite;naphthalen-1-amine
CID 174331156
2,3,4,5,6-pentahydroxybenzenesulfinate
CID 59101885
hydrogen sulfite;phenol
CID 53433159
6-aminobenzo[a]anthracen-5-ol
CID 131861794
6-diazonio-5-hydroxynaphthalene-1-sulfinate
CID 97049891
sodium 4-amino-5-hydroxynaphthalene-1-sulfinate
CID 140800461
2-aminonaphthalene-1,3-diol
CID 118669960
2-[(R)-(4-hydroxy-2-oxo-1H-quinolin-3-yl)sulfinyl]acetate
CID 54715880

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,4-dihydroxynaphthalene-2-sulfinate?
The IUPAC name of 3-amino-1,4-dihydroxynaphthalene-2-sulfinate (CID 148794117) is 3-amino-1,4-dihydroxynaphthalene-2-sulfinate.
What is the SMILES notation for 3-amino-1,4-dihydroxynaphthalene-2-sulfinate?
The canonical SMILES for 3-amino-1,4-dihydroxynaphthalene-2-sulfinate is Nc1c(S(=O)[O-])c(O)c2ccccc2c1O.
What is the InChIKey of 3-amino-1,4-dihydroxynaphthalene-2-sulfinate?
The InChIKey is CAEBKDSUVFZJRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO4S/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)16(14)15/h1-4,12-13H,11H2,(H,14,15)/p-1.
What are the key properties of 3-amino-1,4-dihydroxynaphthalene-2-sulfinate?
3-amino-1,4-dihydroxynaphthalene-2-sulfinate has a molecular weight of 238.24 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,4-dihydroxynaphthalene-2-sulfinate is sourced from PubChem (CID 148794117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).