5-amino-2-(2-chlorophenoxy)benzenesulfonate

C12H9ClNO4S- — CID 4161171

IUPAC5-amino-2-(2-chlorophenoxy)benzenesulfonate
SMILESNc1ccc(Oc2ccccc2Cl)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C12H10ClNO4S/c13-9-3-1-2-4-10(9)18-11-6-5-8(14)7-12(11)19(15,16)17/h1-7H,14H2,(H,15,16,17)/p-1
InChIKeyIDXUHMFALBNYBX-UHFFFAOYSA-M
MW298.73 g/mol
LogP2.62
Rot. Bonds3

About 5-amino-2-(2-chlorophenoxy)benzenesulfonate

5-amino-2-(2-chlorophenoxy)benzenesulfonate (PubChem CID 4161171) has the molecular formula C12H9ClNO4S- and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-amino-2-(2-chlorophenoxy)benzenesulfonate.

Molecular Properties

Compound Name5-amino-2-(2-chlorophenoxy)benzenesulfonate
PubChem CID4161171
Molecular FormulaC12H9ClNO4S-
Molecular Weight298.73 g/mol
Exact Mass297.99
IUPAC Name5-amino-2-(2-chlorophenoxy)benzenesulfonate
SMILESNc1ccc(Oc2ccccc2Cl)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C12H10ClNO4S/c13-9-3-1-2-4-10(9)18-11-6-5-8(14)7-12(11)19(15,16)17/h1-7H,14H2,(H,15,16,17)/p-1
InChIKeyIDXUHMFALBNYBX-UHFFFAOYSA-M
XLogP2.62
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-chlorophenoxy)benzenesulfonate?
The IUPAC name of 5-amino-2-(2-chlorophenoxy)benzenesulfonate (CID 4161171) is 5-amino-2-(2-chlorophenoxy)benzenesulfonate.
What is the SMILES notation for 5-amino-2-(2-chlorophenoxy)benzenesulfonate?
The canonical SMILES for 5-amino-2-(2-chlorophenoxy)benzenesulfonate is Nc1ccc(Oc2ccccc2Cl)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 5-amino-2-(2-chlorophenoxy)benzenesulfonate?
The InChIKey is IDXUHMFALBNYBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10ClNO4S/c13-9-3-1-2-4-10(9)18-11-6-5-8(14)7-12(11)19(15,16)17/h1-7H,14H2,(H,15,16,17)/p-1.
What are the key properties of 5-amino-2-(2-chlorophenoxy)benzenesulfonate?
5-amino-2-(2-chlorophenoxy)benzenesulfonate has a molecular weight of 298.73 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-chlorophenoxy)benzenesulfonate is sourced from PubChem (CID 4161171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).