6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate

C16H11N3O9S3-2 — CID 102497656

IUPAC6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
SMILESNS(=O)(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C16H13N3O9S3/c17-29(21,22)11-4-2-10(3-5-11)18-19-16-13(20)6-1-9-7-12(30(23,24)25)8-14(15(9)16)31(26,27)28/h1-8,20H,(H2,17,21,22)(H,23,24,25)(H,26,27,28)/p-2/b19-18+
InChIKeyLCHLFANYCOFSJX-VHEBQXMUSA-L
MW485.48 g/mol
LogP1.13
Rot. Bonds5

About 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate

6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate (PubChem CID 102497656) has the molecular formula C16H11N3O9S3-2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Name6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
PubChem CID102497656
Molecular FormulaC16H11N3O9S3-2
Molecular Weight485.48 g/mol
Exact Mass484.97
IUPAC Name6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
SMILESNS(=O)(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)cc1
InChIInChI=1S/C16H13N3O9S3/c17-29(21,22)11-4-2-10(3-5-11)18-19-16-13(20)6-1-9-7-12(30(23,24)25)8-14(15(9)16)31(26,27)28/h1-8,20H,(H2,17,21,22)(H,23,24,25)(H,26,27,28)/p-2/b19-18+
InChIKeyLCHLFANYCOFSJX-VHEBQXMUSA-L
XLogP1.13
TPSA219.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 102424335
7-hydroxy-3-sulfo-8-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate;molecular hydrogen
CID 161131700
disodium;5-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate
CID 102269106
CID 137235002
CID 137235002
sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 158730491
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
trisodium;5-[[3-methyl-4-[[2-methyl-4-[(2-oxido-3,6-disulfonaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 170840988

Frequently Asked Questions

What is the IUPAC name of 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate?
The IUPAC name of 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate (CID 102497656) is 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate?
The canonical SMILES for 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate is NS(=O)(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)cc1.
What is the InChIKey of 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate?
The InChIKey is LCHLFANYCOFSJX-VHEBQXMUSA-L. The full InChI is InChI=1S/C16H13N3O9S3/c17-29(21,22)11-4-2-10(3-5-11)18-19-16-13(20)6-1-9-7-12(30(23,24)25)8-14(15(9)16)31(26,27)28/h1-8,20H,(H2,17,21,22)(H,23,24,25)(H,26,27,28)/p-2/b19-18+.
What are the key properties of 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate?
6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate has a molecular weight of 485.48 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 102497656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).