5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid

C15H16ClNO6S — CID 168595121

IUPAC5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Oc2ccc(Cl)cc2)ccc1NCC(O)CO
InChIInChI=1S/C15H16ClNO6S/c16-10-1-3-12(4-2-10)23-13-5-6-14(17-8-11(19)9-18)15(7-13)24(20,21)22/h1-7,11,17-19H,8-9H2,(H,20,21,22)
InChIKeyILMCEXXERLCWKS-UHFFFAOYSA-N
MW373.81 g/mol
LogP2.14
Rot. Bonds7

About 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid

5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid (PubChem CID 168595121) has the molecular formula C15H16ClNO6S and a molecular weight of 373.81 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
PubChem CID168595121
Molecular FormulaC15H16ClNO6S
Molecular Weight373.81 g/mol
Exact Mass373.04
IUPAC Name5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Oc2ccc(Cl)cc2)ccc1NCC(O)CO
InChIInChI=1S/C15H16ClNO6S/c16-10-1-3-12(4-2-10)23-13-5-6-14(17-8-11(19)9-18)15(7-13)24(20,21)22/h1-7,11,17-19H,8-9H2,(H,20,21,22)
InChIKeyILMCEXXERLCWKS-UHFFFAOYSA-N
XLogP2.14
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
The IUPAC name of 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid (CID 168595121) is 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid.
What is the SMILES notation for 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
The canonical SMILES for 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid is O=S(=O)(O)c1cc(Oc2ccc(Cl)cc2)ccc1NCC(O)CO.
What is the InChIKey of 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
The InChIKey is ILMCEXXERLCWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO6S/c16-10-1-3-12(4-2-10)23-13-5-6-14(17-8-11(19)9-18)15(7-13)24(20,21)22/h1-7,11,17-19H,8-9H2,(H,20,21,22).
What are the key properties of 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid?
5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid has a molecular weight of 373.81 g/mol, XLogP of 2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-2-(2,3-dihydroxypropylamino)benzenesulfonic acid is sourced from PubChem (CID 168595121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).