[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate

C15H20O5S — CID 94871804

IUPAC[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OC[C@@H]2CCCCO2)c1
InChIInChI=1S/C15H20O5S/c1-21(17,18)11-12-5-4-6-13(9-12)15(16)20-10-14-7-2-3-8-19-14/h4-6,9,14H,2-3,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyLVJBCIGMCXKFOI-AWEZNQCLSA-N
MW312.39 g/mol
LogP1.96
Rot. Bonds5

About [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate

[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate (PubChem CID 94871804) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
PubChem CID94871804
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OC[C@@H]2CCCCO2)c1
InChIInChI=1S/C15H20O5S/c1-21(17,18)11-12-5-4-6-13(9-12)15(16)20-10-14-7-2-3-8-19-14/h4-6,9,14H,2-3,7-8,10-11H2,1H3/t14-/m0/s1
InChIKeyLVJBCIGMCXKFOI-AWEZNQCLSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 23625075
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CID 60730857
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CID 60730484
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836797
(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836549
3-(oxan-2-ylmethoxymethyl)benzohydrazide
CID 55212613
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate
CID 59918016

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate (CID 94871804) is [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OC[C@@H]2CCCCO2)c1.
What is the InChIKey of [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate?
The InChIKey is LVJBCIGMCXKFOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20O5S/c1-21(17,18)11-12-5-4-6-13(9-12)15(16)20-10-14-7-2-3-8-19-14/h4-6,9,14H,2-3,7-8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate?
[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate has a molecular weight of 312.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 94871804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).