3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)

C41H28N10O27S6 — CID 159328564

About 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)

3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide) (PubChem CID 159328564) has the molecular formula C41H28N10O27S6 and a molecular weight of 1285.12 g/mol. Its IUPAC name is 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)
• PubChem CID: 159328564
• Molecular Formula: C41H28N10O27S6
• Molecular Weight: 1285.12 g/mol
• Exact Mass: 1283.94
• IUPAC Name: 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)
• SMILES: COc1cc([N+](=O)[O-])ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(/N=N/c3ccc4c(O)c(/N=N/c5ccc(/N=N/c6cc(C(=O)O)ccc6OC=O)cc5)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)c(N)c2c1O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C41H28N10O18S3.3O3S/c1-68-32-15-22(51(57)58)7-10-26(32)45-46-27-11-9-24-33(70(59,60)61)17-30(36(42)35(24)39(27)54)49-47-28-12-8-23-25(40(28)72(65,66)67)16-34(71(62,63)64)37(38(23)53)50-44-21-5-3-20(4-6-21)43-48-29-14-19(41(55)56)2-13-31(29)69-18-52;3*1-4(2)3/h2-18,53-54H,42H2,1H3,(H,55,56)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;/b46-45+,48-43+,49-47+,50-44+
• InChIKey: LERKWTIVXGKIMT-SORYPLNISA-N
• XLogP: 6.53
• TPSA: 598.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.12
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)?

The IUPAC name of 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide) (CID 159328564) is 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide).

What is the SMILES notation for 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)?

The canonical SMILES for 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide) is COc1cc([N+](=O)[O-])ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(/N=N/c3ccc4c(O)c(/N=N/c5ccc(/N=N/c6cc(C(=O)O)ccc6OC=O)cc5)c(S(=O)(=O)O)cc4c3S(=O)(=O)O)c(N)c2c1O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)?

The InChIKey is LERKWTIVXGKIMT-SORYPLNISA-N. The full InChI is InChI=1S/C41H28N10O18S3.3O3S/c1-68-32-15-22(51(57)58)7-10-26(32)45-46-27-11-9-24-33(70(59,60)61)17-30(36(42)35(24)39(27)54)49-47-28-12-8-23-25(40(28)72(65,66)67)16-34(71(62,63)64)37(38(23)53)50-44-21-5-3-20(4-6-21)43-48-29-14-19(41(55)56)2-13-31(29)69-18-52;3*1-4(2)3/h2-18,53-54H,42H2,1H3,(H,55,56)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;/b46-45+,48-43+,49-47+,50-44+;;;.

What are the key properties of 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)?

3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide) has a molecular weight of 1285.12 g/mol, XLogP of 6.53, 16 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide) is sourced from PubChem (CID 159328564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).