6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT

C13H12ClNNaO4S — CID 126960064

IUPAC—
SMILESCc1cc(Oc2ccc(N)cc2S(=O)(=O)O)ccc1Cl.[Na]
InChIInChI=1S/C13H12ClNO4S.Na/c1-8-6-10(3-4-11(8)14)19-12-5-2-9(15)7-13(12)20(16,17)18;/h2-7H,15H2,1H3,(H,16,17,18);
InChIKeyXKSLKMQLCPSLGH-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.89
Rot. Bonds3

About 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT

6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT (PubChem CID 126960064) has the molecular formula C13H12ClNNaO4S and a molecular weight of 336.75 g/mol.

Molecular Properties

Compound Name6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT
PubChem CID126960064
Molecular FormulaC13H12ClNNaO4S
Molecular Weight336.75 g/mol
Exact Mass336.01
IUPAC Name—
SMILESCc1cc(Oc2ccc(N)cc2S(=O)(=O)O)ccc1Cl.[Na]
InChIInChI=1S/C13H12ClNO4S.Na/c1-8-6-10(3-4-11(8)14)19-12-5-2-9(15)7-13(12)20(16,17)18;/h2-7H,15H2,1H3,(H,16,17,18);
InChIKeyXKSLKMQLCPSLGH-UHFFFAOYSA-N
XLogP2.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.89
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

5-amino-2-(4-chloro-3-methylphenoxy)-N-methylbenzenesulfonamide
CID 103287763
6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
5-amino-2-(4-aminophenoxy)benzenesulfonic acid;N,N-diethylethanamine
CID 173258334
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 26189668
2-amino-5-(4-aminophenoxy)benzene-1,4-disulfonic acid
CID 172553417
5-hydroxy-2-(4-sulfophenoxy)benzenesulfonic acid
CID 58782437
2-amino-6-(4-chloro-3-methylphenoxy)-3-fluorobenzoic acid
CID 83214998
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
3-chloro-4-(4-chloro-3-methylphenoxy)benzaldehyde
CID 81145845
4-(2,5-dichlorophenoxy)-2-methylbenzenesulfonamide
CID 43436524
5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411

Frequently Asked Questions

What is the IUPAC name of 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT?
The IUPAC name of 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT (CID 126960064) is not available.
What is the SMILES notation for 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT?
The canonical SMILES for 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT is Cc1cc(Oc2ccc(N)cc2S(=O)(=O)O)ccc1Cl.[Na].
What is the InChIKey of 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT?
The InChIKey is XKSLKMQLCPSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S.Na/c1-8-6-10(3-4-11(8)14)19-12-5-2-9(15)7-13(12)20(16,17)18;/h2-7H,15H2,1H3,(H,16,17,18);.
What are the key properties of 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT?
6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT has a molecular weight of 336.75 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-CHLORO-M-TOLYLOXY)-METANILIC ACID, SODIUM SALT is sourced from PubChem (CID 126960064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).