2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C21H16N2O13S4 — CID 135731571

IUPAC2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C21H16N2O13S4/c1-10-7-12(38(26,27)28)8-11-9-16(37-36-35-25)19(20(24)18(10)11)23-22-15-6-5-13-14(21(15)40(32,33)34)3-2-4-17(13)39(29,30)31/h2-9,24-25H,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b23-22+
InChIKeyZBXFTYVHTOCNQS-GHVJWSGMSA-N
MW632.63 g/mol
LogP4.59
Rot. Bonds8

About 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 135731571) has the molecular formula C21H16N2O13S4 and a molecular weight of 632.63 g/mol. Its IUPAC name is 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID135731571
Molecular FormulaC21H16N2O13S4
Molecular Weight632.63 g/mol
Exact Mass631.95
IUPAC Name2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(O)c12
InChIInChI=1S/C21H16N2O13S4/c1-10-7-12(38(26,27)28)8-11-9-16(37-36-35-25)19(20(24)18(10)11)23-22-15-6-5-13-14(21(15)40(32,33)34)3-2-4-17(13)39(29,30)31/h2-9,24-25H,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b23-22+
InChIKeyZBXFTYVHTOCNQS-GHVJWSGMSA-N
XLogP4.59
TPSA246.75 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612259
2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135980683
4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135612229
4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 165367348
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136652704
2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135731568
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
CID 137206206
CID 137206206
CID 170847004
CID 170847004

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 135731571) is 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1cc(S(=O)(=O)O)cc2cc(SOOO)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(O)c12.
What is the InChIKey of 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is ZBXFTYVHTOCNQS-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H16N2O13S4/c1-10-7-12(38(26,27)28)8-11-9-16(37-36-35-25)19(20(24)18(10)11)23-22-15-6-5-13-14(21(15)40(32,33)34)3-2-4-17(13)39(29,30)31/h2-9,24-25H,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/b23-22+.
What are the key properties of 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 632.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 135731571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).