4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

C25H23N5O13S4 — CID 136503741

About 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide

4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (PubChem CID 136503741) has the molecular formula C25H23N5O13S4 and a molecular weight of 729.75 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
• PubChem CID: 136503741
• Molecular Formula: C25H23N5O13S4
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.02
• IUPAC Name: 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
• SMILES: Cc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c(N)c3c2O)cc1.O=S(=O)=O
• InChI: InChI=1S/C25H23N5O10S3.O3S/c1-15-2-5-17(6-3-15)27-29-20-11-4-16-14-21(42(34,35)36)24(23(26)22(16)25(20)31)30-28-18-7-9-19(10-8-18)41(32,33)13-12-40-43(37,38)39;1-4(2)3/h2-11,14,31H,12-13,26H2,1H3,(H,34,35,36)(H,37,38,39);/b29-27+,30-28+
• InChIKey: LWBDDJPTZYIXPR-MANJTEISSA-N
• XLogP: 4.10
• TPSA: 299.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The IUPAC name of 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide (CID 136503741) is 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide.

What is the SMILES notation for 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The canonical SMILES for 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is Cc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c(N)c3c2O)cc1.O=S(=O)=O.

What is the InChIKey of 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

The InChIKey is LWBDDJPTZYIXPR-MANJTEISSA-N. The full InChI is InChI=1S/C25H23N5O10S3.O3S/c1-15-2-5-17(6-3-15)27-29-20-11-4-16-14-21(42(34,35)36)24(23(26)22(16)25(20)31)30-28-18-7-9-19(10-8-18)41(32,33)13-12-40-43(37,38)39;1-4(2)3/h2-11,14,31H,12-13,26H2,1H3,(H,34,35,36)(H,37,38,39);/b29-27+,30-28+;.

What are the key properties of 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide?

4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide has a molecular weight of 729.75 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 136503741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).