5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate

C27H17ClN2O8S2-4 — CID 90816614

IUPAC5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate
SMILESCc1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12.O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1
InChIInChI=1S/C16H11ClN2O4S.C11H10O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20;1-7-10-4-3-9(16(13,14)15)6-8(10)2-5-11(7)12/h1-9,20H,(H,21,22,23);2-6,12H,1H3,(H,13,14,15)/p-4/b19-18+;
InChIKeyWZAUQOUFUFLLIO-LTRPLHCISA-J
MW597.03 g/mol
LogP5.01
Rot. Bonds4

About 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate

5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate (PubChem CID 90816614) has the molecular formula C27H17ClN2O8S2-4 and a molecular weight of 597.03 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate.

Molecular Properties

Compound Name5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate
PubChem CID90816614
Molecular FormulaC27H17ClN2O8S2-4
Molecular Weight597.03 g/mol
Exact Mass596.01
IUPAC Name5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate
SMILESCc1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12.O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1
InChIInChI=1S/C16H11ClN2O4S.C11H10O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20;1-7-10-4-3-9(16(13,14)15)6-8(10)2-5-11(7)12/h1-9,20H,(H,21,22,23);2-6,12H,1H3,(H,13,14,15)/p-4/b19-18+;
InChIKeyWZAUQOUFUFLLIO-LTRPLHCISA-J
XLogP5.01
TPSA185.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.03
LogP ≤ 55.01
H-Bond Donors ≤ 50
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

sodium;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+);hydroxide
CID 165360712
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
5-[(5-chloro-2-hydroxyphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid;5-[(5-chloro-2-oxidophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;chromium(3+)
CID 170853587
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
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135482636
6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
CID 102497656
triazanium;dicopper;3-oxido-4-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 165361182
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate?
The IUPAC name of 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate (CID 90816614) is 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate.
What is the SMILES notation for 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate?
The canonical SMILES for 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate is Cc1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12.O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1.
What is the InChIKey of 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate?
The InChIKey is WZAUQOUFUFLLIO-LTRPLHCISA-J. The full InChI is InChI=1S/C16H11ClN2O4S.C11H10O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20;1-7-10-4-3-9(16(13,14)15)6-8(10)2-5-11(7)12/h1-9,20H,(H,21,22,23);2-6,12H,1H3,(H,13,14,15)/p-4/b19-18+;.
What are the key properties of 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate?
5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate has a molecular weight of 597.03 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate;5-methyl-6-oxidonaphthalene-2-sulfonate is sourced from PubChem (CID 90816614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).