2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

C16H19N3O7S2 — CID 87945227

IUPAC2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H19N3O7S2/c1-11-9-12(17)15(26-7-4-8-27(20,21)22)10-14(11)19-18-13-5-2-3-6-16(13)28(23,24)25/h2-3,5-6,9-10H,4,7-8,17H2,1H3,(H,20,21,22)(H,23,24,25)/b19-18+
InChIKeyBSRWMDVQNFDVDK-VHEBQXMUSA-N
MW429.48 g/mol
LogP2.90
Rot. Bonds8

About 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 87945227) has the molecular formula C16H19N3O7S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
PubChem CID87945227
Molecular FormulaC16H19N3O7S2
Molecular Weight429.48 g/mol
Exact Mass429.07
IUPAC Name2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H19N3O7S2/c1-11-9-12(17)15(26-7-4-8-27(20,21)22)10-14(11)19-18-13-5-2-3-6-16(13)28(23,24)25/h2-3,5-6,9-10H,4,7-8,17H2,1H3,(H,20,21,22)(H,23,24,25)/b19-18+
InChIKeyBSRWMDVQNFDVDK-VHEBQXMUSA-N
XLogP2.90
TPSA168.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (CID 87945227) is 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is BSRWMDVQNFDVDK-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H19N3O7S2/c1-11-9-12(17)15(26-7-4-8-27(20,21)22)10-14(11)19-18-13-5-2-3-6-16(13)28(23,24)25/h2-3,5-6,9-10H,4,7-8,17H2,1H3,(H,20,21,22)(H,23,24,25)/b19-18+.
What are the key properties of 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?
2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 429.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 87945227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).