3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid

C37H32F3N9O15S2 — CID 162604985

About 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid

3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid (PubChem CID 162604985) has the molecular formula C37H32F3N9O15S2 and a molecular weight of 963.84 g/mol. Its IUPAC name is 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid
• PubChem CID: 162604985
• Molecular Formula: C37H32F3N9O15S2
• Molecular Weight: 963.84 g/mol
• Exact Mass: 963.14
• IUPAC Name: 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid
• SMILES: O=S(=O)(O)c1cc(N(O)O)ccc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc(CO)c(/N=N/c5ccccc5C(F)(F)F)c4O)ccc3c2O)cc1OCCO
• InChI: InChI=1S/C37H32F3N9O15S2/c38-37(39,40)23-3-1-2-4-24(23)41-45-33-28(18-52)47-48(36(33)54)20-5-7-22-19(13-20)14-32(66(60,61)62)34(35(22)53)46-44-27-17-29(63-11-9-50)26(16-30(27)64-12-10-51)43-42-25-8-6-21(49(55)56)15-31(25)65(57,58)59/h1-8,13-17,50-56H,9-12,18H2,(H,57,58,59)(H,60,61,62)/b43-42+,45-41+,46-44+
• InChIKey: HAZPRJLDZYEGGA-NVNAWFJJSA-N
• XLogP: 7.01
• TPSA: 364.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.84
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid?

The IUPAC name of 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid (CID 162604985) is 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(N(O)O)ccc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc(CO)c(/N=N/c5ccccc5C(F)(F)F)c4O)ccc3c2O)cc1OCCO.

What is the InChIKey of 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid?

The InChIKey is HAZPRJLDZYEGGA-NVNAWFJJSA-N. The full InChI is InChI=1S/C37H32F3N9O15S2/c38-37(39,40)23-3-1-2-4-24(23)41-45-33-28(18-52)47-48(36(33)54)20-5-7-22-19(13-20)14-32(66(60,61)62)34(35(22)53)46-44-27-17-29(63-11-9-50)26(16-30(27)64-12-10-51)43-42-25-8-6-21(49(55)56)15-31(25)65(57,58)59/h1-8,13-17,50-56H,9-12,18H2,(H,57,58,59)(H,60,61,62)/b43-42+,45-41+,46-44+.

What are the key properties of 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid?

3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid has a molecular weight of 963.84 g/mol, XLogP of 7.01, 17 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(dihydroxyamino)-2-sulfophenyl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-4-hydroxy-7-[5-hydroxy-3-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]diazenyl]pyrazol-1-yl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 162604985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).