8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

C20H15N3O10S3 — CID 163748081

IUPAC8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
SMILESNc1ccc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c2c(O)cc(S(=O)(=O)O)cc12.O=S(=O)=O
InChIInChI=1S/C20H15N3O7S2.O3S/c21-16-6-7-17(20-15(16)9-13(10-18(20)24)31(25,26)27)23-22-12-5-4-11-2-1-3-19(14(11)8-12)32(28,29)30;1-4(2)3/h1-10,24H,21H2,(H,25,26,27)(H,28,29,30);/b23-22+;
InChIKeyLNPWLQPRNSMSSX-PGCQSHBKSA-N
MW553.55 g/mol
LogP3.19
Rot. Bonds4

About 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (PubChem CID 163748081) has the molecular formula C20H15N3O10S3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
PubChem CID163748081
Molecular FormulaC20H15N3O10S3
Molecular Weight553.55 g/mol
Exact Mass552.99
IUPAC Name8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
SMILESNc1ccc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c2c(O)cc(S(=O)(=O)O)cc12.O=S(=O)=O
InChIInChI=1S/C20H15N3O7S2.O3S/c21-16-6-7-17(20-15(16)9-13(10-18(20)24)31(25,26)27)23-22-12-5-4-11-2-1-3-19(14(11)8-12)32(28,29)30;1-4(2)3/h1-10,24H,21H2,(H,25,26,27)(H,28,29,30);/b23-22+;
InChIKeyLNPWLQPRNSMSSX-PGCQSHBKSA-N
XLogP3.19
TPSA230.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 158624379
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
5-[(3-amino-4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135665142
8-amino-5-[(3-methyl-4-phenyldiazenylphenyl)diazenyl]naphthalene-1-sulfonic acid;sulfur trioxide
CID 158523650
CID 170845569
CID 170845569
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842

Frequently Asked Questions

What is the IUPAC name of 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?
The IUPAC name of 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (CID 163748081) is 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.
What is the SMILES notation for 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?
The canonical SMILES for 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is Nc1ccc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2)c2c(O)cc(S(=O)(=O)O)cc12.O=S(=O)=O.
What is the InChIKey of 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?
The InChIKey is LNPWLQPRNSMSSX-PGCQSHBKSA-N. The full InChI is InChI=1S/C20H15N3O7S2.O3S/c21-16-6-7-17(20-15(16)9-13(10-18(20)24)31(25,26)27)23-22-12-5-4-11-2-1-3-19(14(11)8-12)32(28,29)30;1-4(2)3/h1-10,24H,21H2,(H,25,26,27)(H,28,29,30);/b23-22+;.
What are the key properties of 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?
8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide has a molecular weight of 553.55 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-hydroxy-5-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 163748081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).