2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid

C16H14O9S — CID 139738775

IUPAC2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
SMILESO=C(O)COc1ccc(OS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O9S/c17-15(18)9-23-11-1-3-13(4-2-11)25-26(21,22)14-7-5-12(6-8-14)24-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyLHUOVKYSCLPDHT-UHFFFAOYSA-N
MW382.35 g/mol
LogP1.38
Rot. Bonds9

About 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid

2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid (PubChem CID 139738775) has the molecular formula C16H14O9S and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
PubChem CID139738775
Molecular FormulaC16H14O9S
Molecular Weight382.35 g/mol
Exact Mass382.04
IUPAC Name2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid
SMILESO=C(O)COc1ccc(OS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C16H14O9S/c17-15(18)9-23-11-1-3-13(4-2-11)25-26(21,22)14-7-5-12(6-8-14)24-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKeyLHUOVKYSCLPDHT-UHFFFAOYSA-N
XLogP1.38
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (4-phenoxyphenoxy)-
CID 2369459
2-(4-(Hydrazinosulfonyl)phenoxy)acetic acid
CID 296057
2,2'-[Sulfonylbis(benzene-4,1-diyloxy)]diacetic acid
CID 236781
2-(4-(Aminosulfonyl)phenoxy)acetic acid
CID 193436
(4-(4-Ethoxycarbonylmethoxybenzenesulfonyl)phenoxy)acetic acid ethyl ester
CID 257599
2-(4-(Chlorosulfonyl)phenoxy)acetic acid
CID 14720606
Methyl 2-[4-(chlorosulfonyl)phenoxy]acetate
CID 22479292
Acetic acid, 2-(4-(methylsulfonyl)phenoxy)-
CID 179540
P-SO2F Phenoxyacetic acid
CID 23274144
2-(3-Sulfamoylphenoxy)acetic acid
CID 95909902
(4-Methoxysulfamoylphenoxy)acetic acid, methyl ester
CID 1508548
(4-Dimethylsulfamoyl-phenoxy)-acetic acid
CID 6497084

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid (CID 139738775) is 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid is O=C(O)COc1ccc(OS(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid?
The InChIKey is LHUOVKYSCLPDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O9S/c17-15(18)9-23-11-1-3-13(4-2-11)25-26(21,22)14-7-5-12(6-8-14)24-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid?
2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid has a molecular weight of 382.35 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(carboxymethoxy)phenyl]sulfonyloxyphenoxy]acetic acid is sourced from PubChem (CID 139738775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).