sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate

C12H8Cl3NNaO4S — CID 126960062

IUPAC—
SMILESNc1c(Oc2ccc(Cl)cc2Cl)ccc(Cl)c1S(=O)(=O)O.[Na]
InChIInChI=1S/C12H8Cl3NO4S.Na/c13-6-1-3-9(8(15)5-6)20-10-4-2-7(14)12(11(10)16)21(17,18)19;/h1-5H,16H2,(H,17,18,19);
InChIKeyWGADPDSDUNDJJP-UHFFFAOYSA-N
MW391.62 g/mol
LogP3.89
Rot. Bonds3

About sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate

sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate (PubChem CID 126960062) has the molecular formula C12H8Cl3NNaO4S and a molecular weight of 391.62 g/mol.

Molecular Properties

Compound Namesodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate
PubChem CID126960062
Molecular FormulaC12H8Cl3NNaO4S
Molecular Weight391.62 g/mol
Exact Mass389.91
IUPAC Name—
SMILESNc1c(Oc2ccc(Cl)cc2Cl)ccc(Cl)c1S(=O)(=O)O.[Na]
InChIInChI=1S/C12H8Cl3NO4S.Na/c13-6-1-3-9(8(15)5-6)20-10-4-2-7(14)12(11(10)16)21(17,18)19;/h1-5H,16H2,(H,17,18,19);
InChIKeyWGADPDSDUNDJJP-UHFFFAOYSA-N
XLogP3.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.62
LogP ≤ 53.89
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

2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
2-amino-3-(2,4-dichlorophenoxy)benzoic acid
CID 113333260
3-amino-4-(2,4-dichlorophenoxy)-N-methylbenzenesulfonamide
CID 43449278
3-chloro-4-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 61375214
4-(2,4-dichlorophenoxy)benzenesulfonamide
CID 43342686
2-amino-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
2-(2,4-dichlorophenoxy)benzenesulfonamide
CID 2805105
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100
3-amino-4-(2,4-dichlorophenoxy)benzamide
CID 43448525
CID 87064436
CID 87064436
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate?
The IUPAC name of sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate (CID 126960062) is not available.
What is the SMILES notation for sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate?
The canonical SMILES for sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate is Nc1c(Oc2ccc(Cl)cc2Cl)ccc(Cl)c1S(=O)(=O)O.[Na].
What is the InChIKey of sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate?
The InChIKey is WGADPDSDUNDJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO4S.Na/c13-6-1-3-9(8(15)5-6)20-10-4-2-7(14)12(11(10)16)21(17,18)19;/h1-5H,16H2,(H,17,18,19);.
What are the key properties of sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate?
sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate has a molecular weight of 391.62 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-6-chloro-3-(2,4-dichlorophenoxy)benzenesulfonate is sourced from PubChem (CID 126960062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).