5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride

C17H12ClN3O7S2 — CID 135819037

IUPAC5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1/N=N/c1ccc(O)c2cccc(S(=O)(=O)Cl)c12
InChIInChI=1S/C17H12ClN3O7S2/c1-29(25,26)16-9-10(21(23)24)5-6-12(16)19-20-13-7-8-14(22)11-3-2-4-15(17(11)13)30(18,27)28/h2-9,22H,1H3/b20-19+
InChIKeyBIXLRNCHGZIFHB-FMQUCBEESA-N
MW469.88 g/mol
LogP4.20
Rot. Bonds5

About 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride

5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride (PubChem CID 135819037) has the molecular formula C17H12ClN3O7S2 and a molecular weight of 469.88 g/mol. Its IUPAC name is 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride
PubChem CID135819037
Molecular FormulaC17H12ClN3O7S2
Molecular Weight469.88 g/mol
Exact Mass468.98
IUPAC Name5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1/N=N/c1ccc(O)c2cccc(S(=O)(=O)Cl)c12
InChIInChI=1S/C17H12ClN3O7S2/c1-29(25,26)16-9-10(21(23)24)5-6-12(16)19-20-13-7-8-14(22)11-3-2-4-15(17(11)13)30(18,27)28/h2-9,22H,1H3/b20-19+
InChIKeyBIXLRNCHGZIFHB-FMQUCBEESA-N
XLogP4.20
TPSA156.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-ol
CID 136661111
4-[(2,4-dinitrophenyl)diazenyl]naphthalene-1,8-diol
CID 3094136
3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid
CID 135675134
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride
CID 173428602
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
CID 170843186
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
barium(2+);bis(4-[(2-ethyl-4-nitrophenyl)diazenyl]-3-hydroxynaphthalene-2-sulfonate)
CID 136855926

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride?
The IUPAC name of 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride (CID 135819037) is 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride.
What is the SMILES notation for 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride?
The canonical SMILES for 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1/N=N/c1ccc(O)c2cccc(S(=O)(=O)Cl)c12.
What is the InChIKey of 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride?
The InChIKey is BIXLRNCHGZIFHB-FMQUCBEESA-N. The full InChI is InChI=1S/C17H12ClN3O7S2/c1-29(25,26)16-9-10(21(23)24)5-6-12(16)19-20-13-7-8-14(22)11-3-2-4-15(17(11)13)30(18,27)28/h2-9,22H,1H3/b20-19+.
What are the key properties of 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride?
5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride has a molecular weight of 469.88 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride is sourced from PubChem (CID 135819037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).