carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)

C38H29N9O25S7 — CID 159623398

About carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)

carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide) (PubChem CID 159623398) has the molecular formula C38H29N9O25S7 and a molecular weight of 1236.16 g/mol. Its IUPAC name is carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)
• PubChem CID: 159623398
• Molecular Formula: C38H29N9O25S7
• Molecular Weight: 1236.16 g/mol
• Exact Mass: 1234.93
• IUPAC Name: carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)
• SMILES: Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5cc(C(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cccc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C37H29N9O17S5.CO2.2O3S/c1-18-12-27(29(63-10-3-11-65(51,52)53)16-26(18)42-45-37-39-32-30(64-37)4-2-5-31(32)67(57,58)59)43-40-24-8-7-23-22(33(24)47)6-9-25(34(23)68(60,61)62)41-44-28-17-38-46(35(28)48)20-13-19(36(49)50)14-21(15-20)66(54,55)56;2-1-3;2*1-4(2)3/h2,4-9,12-17,47-48H,3,10-11H2,1H3,(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;/b43-40+,44-41+,45-42+
• InChIKey: MOEKBTUBVRPJOB-FTIKPQLQSA-N
• XLogP: 5.10
• TPSA: 545.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1236.16
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)?

The IUPAC name of carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide) (CID 159623398) is carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide).

What is the SMILES notation for carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)?

The canonical SMILES for carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide) is Cc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4cnn(-c5cc(C(=O)O)cc(S(=O)(=O)O)c5)c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cccc2s1.O=C=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)?

The InChIKey is MOEKBTUBVRPJOB-FTIKPQLQSA-N. The full InChI is InChI=1S/C37H29N9O17S5.CO2.2O3S/c1-18-12-27(29(63-10-3-11-65(51,52)53)16-26(18)42-45-37-39-32-30(64-37)4-2-5-31(32)67(57,58)59)43-40-24-8-7-23-22(33(24)47)6-9-25(34(23)68(60,61)62)41-44-28-17-38-46(35(28)48)20-13-19(36(49)50)14-21(15-20)66(54,55)56;2-1-3;2*1-4(2)3/h2,4-9,12-17,47-48H,3,10-11H2,1H3,(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;/b43-40+,44-41+,45-42+;;;.

What are the key properties of carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide)?

carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide) has a molecular weight of 1236.16 g/mol, XLogP of 5.10, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;3-[5-hydroxy-4-[[5-hydroxy-6-[[5-methyl-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-1-sulfonaphthalen-2-yl]diazenyl]pyrazol-1-yl]-5-sulfobenzoic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159623398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).