4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

C18H15N3O12S3 — CID 135748491

IUPAC4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCOS(=O)(=O)O)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C18H15N3O12S3/c22-18-13-4-2-1-3-12(13)17(35(27,28)29)10-15(18)20-19-14-6-5-11(9-16(14)21(23)24)34(25,26)8-7-33-36(30,31)32/h1-6,9-10,22H,7-8H2,(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeySXUVLJKTMJKJIC-FMQUCBEESA-N
MW561.53 g/mol
LogP2.71
Rot. Bonds9

About 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135748491) has the molecular formula C18H15N3O12S3 and a molecular weight of 561.53 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID135748491
Molecular FormulaC18H15N3O12S3
Molecular Weight561.53 g/mol
Exact Mass560.98
IUPAC Name4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCOS(=O)(=O)O)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C18H15N3O12S3/c22-18-13-4-2-1-3-12(13)17(35(27,28)29)10-15(18)20-19-14-6-5-11(9-16(14)21(23)24)34(25,26)8-7-33-36(30,31)32/h1-6,9-10,22H,7-8H2,(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeySXUVLJKTMJKJIC-FMQUCBEESA-N
XLogP2.71
TPSA240.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 135727413
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
trisodium;copper;3-[[2,4-dihydroxy-5-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 170841050
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
5-[[2,4-dihydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136633068
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-[(2-nitrophenyl)diazenyl]naphthalene-1,4-diol
CID 135503618
4-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165340812

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 135748491) is 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is O=[N+]([O-])c1cc(S(=O)(=O)CCOS(=O)(=O)O)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is SXUVLJKTMJKJIC-FMQUCBEESA-N. The full InChI is InChI=1S/C18H15N3O12S3/c22-18-13-4-2-1-3-12(13)17(35(27,28)29)10-15(18)20-19-14-6-5-11(9-16(14)21(23)24)34(25,26)8-7-33-36(30,31)32/h1-6,9-10,22H,7-8H2,(H,27,28,29)(H,30,31,32)/b20-19+.
What are the key properties of 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 561.53 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135748491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).