SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)

C16H11ClN2NaO4S — CID 137228287

IUPAC—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1.[Na]
InChIInChI=1S/C16H11ClN2O4S.Na/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;/h1-9,20H,(H,21,22,23);/b19-18+;
InChIKeyPVNLDJBYGJHSNH-LTRPLHCISA-N
MW385.78 g/mol
LogP4.48
Rot. Bonds3

About SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)

SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995) (PubChem CID 137228287) has the molecular formula C16H11ClN2NaO4S and a molecular weight of 385.78 g/mol.

Molecular Properties

Compound NameSODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
PubChem CID137228287
Molecular FormulaC16H11ClN2NaO4S
Molecular Weight385.78 g/mol
Exact Mass385.00
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1.[Na]
InChIInChI=1S/C16H11ClN2O4S.Na/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;/h1-9,20H,(H,21,22,23);/b19-18+;
InChIKeyPVNLDJBYGJHSNH-LTRPLHCISA-N
XLogP4.48
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
CID 137221884
CID 137221884
CID 170850429
CID 170850429
CID 137221760
CID 137221760
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
CID 137235039
CID 137235039
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527

Frequently Asked Questions

What is the IUPAC name of SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)?
The IUPAC name of SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995) (CID 137228287) is not available.
What is the SMILES notation for SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)?
The canonical SMILES for SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995) is O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1.[Na].
What is the InChIKey of SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)?
The InChIKey is PVNLDJBYGJHSNH-LTRPLHCISA-N. The full InChI is InChI=1S/C16H11ClN2O4S.Na/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;/h1-9,20H,(H,21,22,23);/b19-18+;.
What are the key properties of SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)?
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995) has a molecular weight of 385.78 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995) is sourced from PubChem (CID 137228287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).