CID 137235039

C16H11ClN2NaO4S — CID 137235039

IUPAC—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3Cl)c(O)ccc2c1.[Na]
InChIInChI=1S/C16H11ClN2O4S.Na/c17-13-3-1-2-4-14(13)18-19-16-12-7-6-11(24(21,22)23)9-10(12)5-8-15(16)20;/h1-9,20H,(H,21,22,23);/b19-18+;
InChIKeyRCUQPDWKJAFIRO-LTRPLHCISA-N
MW385.78 g/mol
LogP4.48
Rot. Bonds3

About CID 137235039

CID 137235039 (PubChem CID 137235039) has the molecular formula C16H11ClN2NaO4S and a molecular weight of 385.78 g/mol.

Molecular Properties

Compound NameCID 137235039
PubChem CID137235039
Molecular FormulaC16H11ClN2NaO4S
Molecular Weight385.78 g/mol
Exact Mass385.00
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3Cl)c(O)ccc2c1.[Na]
InChIInChI=1S/C16H11ClN2O4S.Na/c17-13-3-1-2-4-14(13)18-19-16-12-7-6-11(24(21,22)23)9-10(12)5-8-15(16)20;/h1-9,20H,(H,21,22,23);/b19-18+;
InChIKeyRCUQPDWKJAFIRO-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

6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
CID 170850429
CID 170850429
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958

Frequently Asked Questions

What is the IUPAC name of CID 137235039?
The IUPAC name of CID 137235039 (CID 137235039) is not available.
What is the SMILES notation for CID 137235039?
The canonical SMILES for CID 137235039 is O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3Cl)c(O)ccc2c1.[Na].
What is the InChIKey of CID 137235039?
The InChIKey is RCUQPDWKJAFIRO-LTRPLHCISA-N. The full InChI is InChI=1S/C16H11ClN2O4S.Na/c17-13-3-1-2-4-14(13)18-19-16-12-7-6-11(24(21,22)23)9-10(12)5-8-15(16)20;/h1-9,20H,(H,21,22,23);/b19-18+;.
What are the key properties of CID 137235039?
CID 137235039 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 CID 137235039 is sourced from PubChem (CID 137235039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).