2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate

C13H11ClNO7S2- — CID 21312252

IUPAC2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate
SMILESCOc1cccc(Oc2cc(Cl)c(S(=O)(=O)[O-])cc2S(N)(=O)=O)c1
InChIInChI=1S/C13H12ClNO7S2/c1-21-8-3-2-4-9(5-8)22-11-6-10(14)12(24(18,19)20)7-13(11)23(15,16)17/h2-7H,1H3,(H2,15,16,17)(H,18,19,20)/p-1
InChIKeyKWTDKDAODGDEMI-UHFFFAOYSA-M
MW392.82 g/mol
LogP1.69
Rot. Bonds5

About 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate

2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate (PubChem CID 21312252) has the molecular formula C13H11ClNO7S2- and a molecular weight of 392.82 g/mol. Its IUPAC name is 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate.

Molecular Properties

Compound Name2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate
PubChem CID21312252
Molecular FormulaC13H11ClNO7S2-
Molecular Weight392.82 g/mol
Exact Mass391.97
IUPAC Name2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate
SMILESCOc1cccc(Oc2cc(Cl)c(S(=O)(=O)[O-])cc2S(N)(=O)=O)c1
InChIInChI=1S/C13H12ClNO7S2/c1-21-8-3-2-4-9(5-8)22-11-6-10(14)12(24(18,19)20)7-13(11)23(15,16)17/h2-7H,1H3,(H2,15,16,17)(H,18,19,20)/p-1
InChIKeyKWTDKDAODGDEMI-UHFFFAOYSA-M
XLogP1.69
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate?
The IUPAC name of 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate (CID 21312252) is 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate.
What is the SMILES notation for 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate?
The canonical SMILES for 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate is COc1cccc(Oc2cc(Cl)c(S(=O)(=O)[O-])cc2S(N)(=O)=O)c1.
What is the InChIKey of 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate?
The InChIKey is KWTDKDAODGDEMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12ClNO7S2/c1-21-8-3-2-4-9(5-8)22-11-6-10(14)12(24(18,19)20)7-13(11)23(15,16)17/h2-7H,1H3,(H2,15,16,17)(H,18,19,20)/p-1.
What are the key properties of 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate?
2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate has a molecular weight of 392.82 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methoxyphenoxy)-5-sulfamoylbenzenesulfonate is sourced from PubChem (CID 21312252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).