5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

C35H29N7O15S4 — CID 159941398

About 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (PubChem CID 159941398) has the molecular formula C35H29N7O15S4 and a molecular weight of 915.92 g/mol. Its IUPAC name is 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
• PubChem CID: 159941398
• Molecular Formula: C35H29N7O15S4
• Molecular Weight: 915.92 g/mol
• Exact Mass: 915.06
• IUPAC Name: 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
• SMILES: C=CC(=O)OCCNc1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2cc(S(=O)(=O)O)cc3ccc(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)n1.O=S(=O)=O
• InChI: InChI=1S/C35H29N7O12S3.O3S/c1-2-30(43)54-16-15-36-34-38-29(17-20-7-11-23(12-8-20)55(45,46)47)39-35(40-34)37-28-19-24(56(48,49)50)18-22-10-13-26(32(44)31(22)28)41-42-27-14-9-21-5-3-4-6-25(21)33(27)57(51,52)53;1-4(2)3/h2-14,18-19,44H,1,15-17H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,36,37,38,39,40);/b42-41+
• InChIKey: OAXRYINPFIGJDV-NFJFIIRBSA-N
• XLogP: 4.51
• TPSA: 348.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.92
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The IUPAC name of 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (CID 159941398) is 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.

What is the SMILES notation for 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The canonical SMILES for 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is C=CC(=O)OCCNc1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2cc(S(=O)(=O)O)cc3ccc(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)n1.O=S(=O)=O.

What is the InChIKey of 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The InChIKey is OAXRYINPFIGJDV-NFJFIIRBSA-N. The full InChI is InChI=1S/C35H29N7O12S3.O3S/c1-2-30(43)54-16-15-36-34-38-29(17-20-7-11-23(12-8-20)55(45,46)47)39-35(40-34)37-28-19-24(56(48,49)50)18-22-10-13-26(32(44)31(22)28)41-42-27-14-9-21-5-3-4-6-25(21)33(27)57(51,52)53;1-4(2)3/h2-14,18-19,44H,1,15-17H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,36,37,38,39,40);/b42-41+;.

What are the key properties of 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide has a molecular weight of 915.92 g/mol, XLogP of 4.51, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 159941398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).