4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide

C20H18N2O14S4 — CID 158624379

IUPAC4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
SMILESNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.Nc1cccc2cc(S(=O)(=O)O)cc(O)c12.O=S(=O)=O
InChIInChI=1S/C10H9NO7S2.C10H9NO4S.O3S/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7;11-8-3-1-2-6-4-7(16(13,14)15)5-9(12)10(6)8;1-4(2)3/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);1-5,12H,11H2,(H,13,14,15);
InChIKeyHYKFQZNXOSWGNZ-UHFFFAOYSA-N
MW638.63 g/mol
LogP0.99
Rot. Bonds3

About 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide

4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide (PubChem CID 158624379) has the molecular formula C20H18N2O14S4 and a molecular weight of 638.63 g/mol. Its IUPAC name is 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
PubChem CID158624379
Molecular FormulaC20H18N2O14S4
Molecular Weight638.63 g/mol
Exact Mass637.96
IUPAC Name4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
SMILESNc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.Nc1cccc2cc(S(=O)(=O)O)cc(O)c12.O=S(=O)=O
InChIInChI=1S/C10H9NO7S2.C10H9NO4S.O3S/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7;11-8-3-1-2-6-4-7(16(13,14)15)5-9(12)10(6)8;1-4(2)3/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);1-5,12H,11H2,(H,13,14,15);
InChIKeyHYKFQZNXOSWGNZ-UHFFFAOYSA-N
XLogP0.99
TPSA306.82 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 50.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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

8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 163748081
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680
5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 157451766
3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143119563
8-amino-3-methylnaphthalen-1-ol;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-1-sulfonic acid;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-2-sulfonic acid
CID 54021393
3-amino-4-(3-amino-4,5-dihydroxynaphthalen-2-yl)sulfonyloxy-5-hydroxynaphthalene-2,7-disulfonic acid
CID 175422950
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049
5-aminoanthracene-2-sulfonic acid
CID 154193795

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide?
The IUPAC name of 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide (CID 158624379) is 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide.
What is the SMILES notation for 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide?
The canonical SMILES for 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide is Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.Nc1cccc2cc(S(=O)(=O)O)cc(O)c12.O=S(=O)=O.
What is the InChIKey of 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide?
The InChIKey is HYKFQZNXOSWGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7S2.C10H9NO4S.O3S/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7;11-8-3-1-2-6-4-7(16(13,14)15)5-9(12)10(6)8;1-4(2)3/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);1-5,12H,11H2,(H,13,14,15);.
What are the key properties of 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide?
4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide has a molecular weight of 638.63 g/mol, XLogP of 0.99, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 158624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).