6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT

C12H10ClNNaO4S — CID 126960061

IUPAC—
SMILESNc1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C12H10ClNO4S.Na/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(15,16)17;/h1-7H,14H2,(H,15,16,17);
InChIKeyMMDLSYVISNZTBL-UHFFFAOYSA-N
MW322.73 g/mol
LogP2.58
Rot. Bonds3

About 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT

6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT (PubChem CID 126960061) has the molecular formula C12H10ClNNaO4S and a molecular weight of 322.73 g/mol.

Molecular Properties

Compound Name6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
PubChem CID126960061
Molecular FormulaC12H10ClNNaO4S
Molecular Weight322.73 g/mol
Exact Mass321.99
IUPAC Name—
SMILESNc1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C12H10ClNO4S.Na/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(15,16)17;/h1-7H,14H2,(H,15,16,17);
InChIKeyMMDLSYVISNZTBL-UHFFFAOYSA-N
XLogP2.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT
CID 126960064
5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
CID 173258334
2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
CID 172553417
5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
CID 58782437
4-bromo-2-chloro-5-(4-chlorophenoxy)benzenesulfonic acid
CID 169336953
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-sulfophenyl]sulfonylbenzenesulfonic acid
CID 102323834
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
5-amino-2-(4-chloro-3-methylphenoxy)-N-methylbenzenesulfonamide
CID 103287763
2-(4-chlorophenoxy)benzenesulfonyl chloride
CID 18687924
4-(2,4-dichlorophenoxy)benzenesulfonamide
CID 43342686
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411

Frequently Asked Questions

What is the IUPAC name of 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT?
The IUPAC name of 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT (CID 126960061) is not available.
What is the SMILES notation for 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT?
The canonical SMILES for 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT is Nc1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)O)c1.[Na].
What is the InChIKey of 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT?
The InChIKey is MMDLSYVISNZTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4S.Na/c13-8-1-4-10(5-2-8)18-11-6-3-9(14)7-12(11)19(15,16)17;/h1-7H,14H2,(H,15,16,17);.
What are the key properties of 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT?
6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT has a molecular weight of 322.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT is sourced from PubChem (CID 126960061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).