4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)

C23H16N4O14S3 — CID 163992828

IUPAC4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2ccc(/N=N/c3cc([N+](=O)[O-])ccc3O)c(O)c12)c1ccccc1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C23H16N4O8S.2O3S/c28-19-10-6-14(27(31)32)12-18(19)26-25-17-8-7-15-20(36(33,34)35)11-9-16(21(15)22(17)29)24-23(30)13-4-2-1-3-5-13;2*1-4(2)3/h1-12,28-29H,(H,24,30)(H,33,34,35);;/b26-25+;;
InChIKeyUCDJTZBMZVNOCL-LHPVOXLHSA-N
MW668.60 g/mol
LogP3.07
Rot. Bonds6

About 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)

4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide) (PubChem CID 163992828) has the molecular formula C23H16N4O14S3 and a molecular weight of 668.60 g/mol. Its IUPAC name is 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide).

Molecular Properties

Compound Name4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)
PubChem CID163992828
Molecular FormulaC23H16N4O14S3
Molecular Weight668.60 g/mol
Exact Mass667.98
IUPAC Name4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)
SMILESO=C(Nc1ccc(S(=O)(=O)O)c2ccc(/N=N/c3cc([N+](=O)[O-])ccc3O)c(O)c12)c1ccccc1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C23H16N4O8S.2O3S/c28-19-10-6-14(27(31)32)12-18(19)26-25-17-8-7-15-20(36(33,34)35)11-9-16(21(15)22(17)29)24-23(30)13-4-2-1-3-5-13;2*1-4(2)3/h1-12,28-29H,(H,24,30)(H,33,34,35);;/b26-25+;;
InChIKeyUCDJTZBMZVNOCL-LHPVOXLHSA-N
XLogP3.07
TPSA294.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288
1-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348426
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
CID 23335912
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 88780476
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
CID 170843186
5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid
CID 135854936
N-[2-[(2-hydroxy-4-nitrophenyl)carbamoylamino]phenyl]benzamide
CID 21184645
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 161151159
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)
CID 159737421

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)?
The IUPAC name of 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide) (CID 163992828) is 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide).
What is the SMILES notation for 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)?
The canonical SMILES for 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide) is O=C(Nc1ccc(S(=O)(=O)O)c2ccc(/N=N/c3cc([N+](=O)[O-])ccc3O)c(O)c12)c1ccccc1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)?
The InChIKey is UCDJTZBMZVNOCL-LHPVOXLHSA-N. The full InChI is InChI=1S/C23H16N4O8S.2O3S/c28-19-10-6-14(27(31)32)12-18(19)26-25-17-8-7-15-20(36(33,34)35)11-9-16(21(15)22(17)29)24-23(30)13-4-2-1-3-5-13;2*1-4(2)3/h1-12,28-29H,(H,24,30)(H,33,34,35);;/b26-25+;;.
What are the key properties of 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)?
4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide) has a molecular weight of 668.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 163992828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).