2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid

C24H22O7S — CID 66598523

IUPAC2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C24H22O7S/c25-21(26)16-24(30,23(28)29)17-22(27)31-32(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,30H,16-17H2,(H,25,26)(H,28,29)
InChIKeyNZTWRDAEDRLVGP-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.11
Rot. Bonds9

About 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid (PubChem CID 66598523) has the molecular formula C24H22O7S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid
PubChem CID66598523
Molecular FormulaC24H22O7S
Molecular Weight454.50 g/mol
Exact Mass454.11
IUPAC Name2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C24H22O7S/c25-21(26)16-24(30,23(28)29)17-22(27)31-32(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,30H,16-17H2,(H,25,26)(H,28,29)
InChIKeyNZTWRDAEDRLVGP-UHFFFAOYSA-N
XLogP4.11
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
CID 91125922
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
2-(2-ethylsulfonyloxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 87758880
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444
2-[2-(9H-fluoren-9-yloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 174498376
CID 87184526
CID 87184526
Disodiumstannouscitrate
CID 139269644
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid
CID 150356484
aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175048959
benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 161357104
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid (CID 66598523) is 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid?
The InChIKey is NZTWRDAEDRLVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O7S/c25-21(26)16-24(30,23(28)29)17-22(27)31-32(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,30H,16-17H2,(H,25,26)(H,28,29).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid has a molecular weight of 454.50 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(triphenyl-λ4-sulfanyl)oxyethyl]butanedioic acid is sourced from PubChem (CID 66598523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).