2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid

C18H16N2O8S2 — CID 135731568

IUPAC2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=N/c2c(SOOO)cc3cc(C)ccc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H16N2O8S2/c1-10-3-5-13-11(7-10)8-15(29-28-27-22)17(18(13)21)20-19-14-6-4-12(26-2)9-16(14)30(23,24)25/h3-9,21-22H,1-2H3,(H,23,24,25)/b20-19+
InChIKeyXTCBRLMNXMFXBE-FMQUCBEESA-N
MW452.47 g/mol
LogP4.95
Rot. Bonds7

About 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid

2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid (PubChem CID 135731568) has the molecular formula C18H16N2O8S2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
PubChem CID135731568
Molecular FormulaC18H16N2O8S2
Molecular Weight452.47 g/mol
Exact Mass452.03
IUPAC Name2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=N/c2c(SOOO)cc3cc(C)ccc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H16N2O8S2/c1-10-3-5-13-11(7-10)8-15(29-28-27-22)17(18(13)21)20-19-14-6-4-12(26-2)9-16(14)30(23,24)25/h3-9,21-22H,1-2H3,(H,23,24,25)/b20-19+
InChIKeyXTCBRLMNXMFXBE-FMQUCBEESA-N
XLogP4.95
TPSA147.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135995291
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 136656877
4-amino-5-hydroxy-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-[[5-hydroxy-6-[[4-nitro-2-(trioxidanylsulfanyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-7-sulfinooxynaphthalene-2-sulfonic acid
CID 91867592
3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974901
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137280015
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
4-acetamido-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;4-benzamido-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;2-[[8-[[4-(4-carboxyanilino)-6-methoxy-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid;2-[[4-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 158185721

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid?
The IUPAC name of 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid (CID 135731568) is 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid?
The canonical SMILES for 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid is COc1ccc(/N=N/c2c(SOOO)cc3cc(C)ccc3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid?
The InChIKey is XTCBRLMNXMFXBE-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O8S2/c1-10-3-5-13-11(7-10)8-15(29-28-27-22)17(18(13)21)20-19-14-6-4-12(26-2)9-16(14)30(23,24)25/h3-9,21-22H,1-2H3,(H,23,24,25)/b20-19+.
What are the key properties of 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid?
2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid has a molecular weight of 452.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 135731568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).