2-benzylsulfinyl-2-hydroxybutanedioic acid

C11H12O6S — CID 70615566

IUPAC2-benzylsulfinyl-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(C(=O)O)S(=O)Cc1ccccc1
InChIInChI=1S/C11H12O6S/c12-9(13)6-11(16,10(14)15)18(17)7-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)
InChIKeyLFWMTSALGSJSLS-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.18
Rot. Bonds6

About 2-benzylsulfinyl-2-hydroxybutanedioic acid

2-benzylsulfinyl-2-hydroxybutanedioic acid (PubChem CID 70615566) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-benzylsulfinyl-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzylsulfinyl-2-hydroxybutanedioic acid
PubChem CID70615566
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name2-benzylsulfinyl-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(C(=O)O)S(=O)Cc1ccccc1
InChIInChI=1S/C11H12O6S/c12-9(13)6-11(16,10(14)15)18(17)7-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)
InChIKeyLFWMTSALGSJSLS-UHFFFAOYSA-N
XLogP0.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-methylsulfinylbutanedioic acid
CID 88801064
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid
CID 21197230
4-(benzylsulfinylamino)benzoic acid
CID 70927651
5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119133863
(2R)-2-(diaminoamino)-2-hydroxy-3-phenylpropanoic acid
CID 66992934
sulfanyl phenylmethanesulfinate
CID 141352778
3-benzyl-3,4-bis(sulfanyl)-4-sulfanylidenebutanoic acid
CID 87674989
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174408593
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-benzyl-2-nitrobutanedioic acid
CID 160748405

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-2-hydroxybutanedioic acid?
The IUPAC name of 2-benzylsulfinyl-2-hydroxybutanedioic acid (CID 70615566) is 2-benzylsulfinyl-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-benzylsulfinyl-2-hydroxybutanedioic acid?
The canonical SMILES for 2-benzylsulfinyl-2-hydroxybutanedioic acid is O=C(O)CC(O)(C(=O)O)S(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfinyl-2-hydroxybutanedioic acid?
The InChIKey is LFWMTSALGSJSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c12-9(13)6-11(16,10(14)15)18(17)7-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 2-benzylsulfinyl-2-hydroxybutanedioic acid?
2-benzylsulfinyl-2-hydroxybutanedioic acid has a molecular weight of 272.28 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-2-hydroxybutanedioic acid is sourced from PubChem (CID 70615566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).