2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

C15H16N2O9S3 — CID 89159905

IUPAC2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H16N2O9S3/c1-11-2-3-13(10-15(11)28(20,21)22)17-16-12-4-6-14(7-5-12)27(18,19)9-8-26-29(23,24)25/h2-7,10H,8-9H2,1H3,(H,20,21,22)(H,23,24,25)/b17-16+
InChIKeyRUCFWKUOKXNFEJ-WUKNDPDISA-N
MW464.50 g/mol
LogP2.25
Rot. Bonds8

About 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 89159905) has the molecular formula C15H16N2O9S3 and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID89159905
Molecular FormulaC15H16N2O9S3
Molecular Weight464.50 g/mol
Exact Mass464.00
IUPAC Name2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCc1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H16N2O9S3/c1-11-2-3-13(10-15(11)28(20,21)22)17-16-12-4-6-14(7-5-12)27(18,19)9-8-26-29(23,24)25/h2-7,10H,8-9H2,1H3,(H,20,21,22)(H,23,24,25)/b17-16+
InChIKeyRUCFWKUOKXNFEJ-WUKNDPDISA-N
XLogP2.25
TPSA176.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[2-(trihydroxy-λ4-sulfanyl)oxyethylsulfonyl]benzenesulfonic acid
CID 59089210
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 144507823
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159828
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968
2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 143390710
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (CID 89159905) is 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is Cc1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is RUCFWKUOKXNFEJ-WUKNDPDISA-N. The full InChI is InChI=1S/C15H16N2O9S3/c1-11-2-3-13(10-15(11)28(20,21)22)17-16-12-4-6-14(7-5-12)27(18,19)9-8-26-29(23,24)25/h2-7,10H,8-9H2,1H3,(H,20,21,22)(H,23,24,25)/b17-16+.
What are the key properties of 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 464.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89159905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).