6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol

C31H26N2O11S — CID 170852716

IUPAC6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol
SMILESCc1cc(Cc2ccc(O)c(O)c2O)c(O)c(Cc2ccc(O)c(O)c2O)c1.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O
InChIInChI=1S/C21H20O7.C10H6N2O4S/c1-10-6-13(8-11-2-4-15(22)20(27)18(11)25)17(24)14(7-10)9-12-3-5-16(23)21(28)19(12)26;11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h2-7,22-28H,8-9H2,1H3;1-5H,(H,14,15,16)
InChIKeyBZGUJNJQQAWLEB-UHFFFAOYSA-N
MW634.62 g/mol
LogP3.93
Rot. Bonds5

About 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol

6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol (PubChem CID 170852716) has the molecular formula C31H26N2O11S and a molecular weight of 634.62 g/mol. Its IUPAC name is 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol
PubChem CID170852716
Molecular FormulaC31H26N2O11S
Molecular Weight634.62 g/mol
Exact Mass634.13
IUPAC Name6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol
SMILESCc1cc(Cc2ccc(O)c(O)c2O)c(O)c(Cc2ccc(O)c(O)c2O)c1.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O
InChIInChI=1S/C21H20O7.C10H6N2O4S/c1-10-6-13(8-11-2-4-15(22)20(27)18(11)25)17(24)14(7-10)9-12-3-5-16(23)21(28)19(12)26;11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h2-7,22-28H,8-9H2,1H3;1-5H,(H,14,15,16)
InChIKeyBZGUJNJQQAWLEB-UHFFFAOYSA-N
XLogP3.93
TPSA249.45 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 53.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-diazo-5-oxonaphthalene-1-sulfonic acid;phenyl-(2,3,4-trihydroxyphenyl)methanone
CID 165340088
5-tert-butylsulfonyl-2-diazonaphthalen-1-one
CID 158492631
2,6-bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;phosphane
CID 174155977
6-diazo-5-oxonaphthalene-1-sulfonyl chloride;(6-diazo-5-oxonaphthalen-1-yl)sulfonyl prop-2-enoate;prop-2-enoic acid
CID 159472943
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
6-azido-5-oxo-6H-naphthalene-1-sulfonic acid
CID 101039421
(E)-(5-ethoxysulfonyl-1-oxonaphthalen-2-ylidene)-iminoazanium
CID 91735791
4-[[2-hydroxy-3-[(2-hydroxyphenyl)methyl]-5-methylphenyl]methyl]benzene-1,3-diol
CID 138718814
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
2-hydroxy-3-[(2,3,4-trichlorophenyl)methyl]benzenesulfonic acid
CID 20836215
6-diazo-4-methylsulfonylcyclohexa-2,4-dien-1-one;1-diazo-4-methylsulfonylnaphthalen-2-one;1-diazo-5-methylsulfonylnaphthalen-2-one;2-diazo-4-methylsulfonylnaphthalen-1-one;2-diazo-5-methylsulfonylnaphthalen-1-one
CID 159433827
2-methyl-3-(4-methylthiophen-2-yl)benzenesulfonic acid;trifluoromethanesulfonic acid
CID 158426472

Frequently Asked Questions

What is the IUPAC name of 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol?
The IUPAC name of 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol (CID 170852716) is 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol?
The canonical SMILES for 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol is Cc1cc(Cc2ccc(O)c(O)c2O)c(O)c(Cc2ccc(O)c(O)c2O)c1.[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O.
What is the InChIKey of 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol?
The InChIKey is BZGUJNJQQAWLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7.C10H6N2O4S/c1-10-6-13(8-11-2-4-15(22)20(27)18(11)25)17(24)14(7-10)9-12-3-5-16(23)21(28)19(12)26;11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h2-7,22-28H,8-9H2,1H3;1-5H,(H,14,15,16).
What are the key properties of 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol?
6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol has a molecular weight of 634.62 g/mol, XLogP of 3.93, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-5-oxonaphthalene-1-sulfonic acid;4-[[2-hydroxy-5-methyl-3-[(2,3,4-trihydroxyphenyl)methyl]phenyl]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 170852716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).