2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid

C10H10O5S — CID 86229245

IUPAC2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(SCC(=O)O)c1
InChIInChI=1S/C10H10O5S/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyMJUNBNSZKQCFQW-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.33
Rot. Bonds6

About 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid

2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid (PubChem CID 86229245) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid
PubChem CID86229245
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(SCC(=O)O)c1
InChIInChI=1S/C10H10O5S/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyMJUNBNSZKQCFQW-UHFFFAOYSA-N
XLogP1.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorosulfanylphenoxy)acetic acid
CID 19384692
2-[3-(2-aminoacetyl)phenoxy]acetic acid
CID 70628823
2-phenoxyacetic acid;titanium
CID 174896747
2-(3-phenoxyphenyl)sulfanylacetyl chloride
CID 102269426
2-(3-methylphenoxy)-N'-(2-phenylsulfanylacetyl)acetohydrazide
CID 40649593
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-(3-stibonophenoxy)acetic acid
CID 70690511
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(1,1-dimethoxyethyl)phenyl]sulfanylacetic acid
CID 70257807
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
CID 63266368
methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate
CID 171804931
chloromethane;2-phenoxyacetic acid
CID 157255542

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid (CID 86229245) is 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid is O=C(O)COc1cccc(SCC(=O)O)c1.
What is the InChIKey of 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid?
The InChIKey is MJUNBNSZKQCFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid?
2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid has a molecular weight of 242.25 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid is sourced from PubChem (CID 86229245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).