[(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate

C18H20O5S — CID 23241014

IUPAC[(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate
SMILESCc1ccc(S(=O)C[C@](O)(CO)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O5S/c1-14-7-9-16(10-8-14)24(22)13-18(21,11-19)12-23-17(20)15-5-3-2-4-6-15/h2-10,19,21H,11-13H2,1H3/t18-,24?/m0/s1
InChIKeyXBARVULVVDEOCB-VEXWJQHLSA-N
MW348.42 g/mol
LogP1.68
Rot. Bonds7

About [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate

[(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate (PubChem CID 23241014) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate
PubChem CID23241014
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name[(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate
SMILESCc1ccc(S(=O)C[C@](O)(CO)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O5S/c1-14-7-9-16(10-8-14)24(22)13-18(21,11-19)12-23-17(20)15-5-3-2-4-6-15/h2-10,19,21H,11-13H2,1H3/t18-,24?/m0/s1
InChIKeyXBARVULVVDEOCB-VEXWJQHLSA-N
XLogP1.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate
CID 23241021
2,2,2-trihydroxyethyl benzoate
CID 150026963
ethyl benzoate;toluene
CID 23150750
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
CID 74437438
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
(4-methylphenoxy)methyl benzoate
CID 10444404
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate?
The IUPAC name of [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate (CID 23241014) is [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate?
The canonical SMILES for [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate is Cc1ccc(S(=O)C[C@](O)(CO)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate?
The InChIKey is XBARVULVVDEOCB-VEXWJQHLSA-N. The full InChI is InChI=1S/C18H20O5S/c1-14-7-9-16(10-8-14)24(22)13-18(21,11-19)12-23-17(20)15-5-3-2-4-6-15/h2-10,19,21H,11-13H2,1H3/t18-,24?/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate?
[(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate has a molecular weight of 348.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-(hydroxymethyl)-3-(4-methylphenyl)sulfinylpropyl] benzoate is sourced from PubChem (CID 23241014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).