1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol

C18H20N2O8S2 — CID 137083326

About 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol

1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol (PubChem CID 137083326) has the molecular formula C18H20N2O8S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol
• PubChem CID: 137083326
• Molecular Formula: C18H20N2O8S2
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.07
• IUPAC Name: 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol
• SMILES: COc1cc(S(O)(O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(O)(O)O)ccc12
• InChI: InChI=1S/C18H20N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21-27H,1-2H3/b20-19+
• InChIKey: UQRHCDBEFZBQEY-FMQUCBEESA-N
• XLogP: 6.44
• TPSA: 175.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol?

The IUPAC name of 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol (CID 137083326) is 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol.

What is the SMILES notation for 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol?

The canonical SMILES for 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol is COc1cc(S(O)(O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(O)(O)O)ccc12.

What is the InChIKey of 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol?

The InChIKey is UQRHCDBEFZBQEY-FMQUCBEESA-N. The full InChI is InChI=1S/C18H20N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21-27H,1-2H3/b20-19+.

What are the key properties of 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol?

1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol has a molecular weight of 456.50 g/mol, XLogP of 6.44, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol is sourced from PubChem (CID 137083326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).