methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate

C12H16O5S — CID 13102442

IUPACmethyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16O5S/c1-10(12(13)16-2)8-17-18(14,15)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyOOBWXHLDTFKWAB-JTQLQIEISA-N
MW272.32 g/mol
LogP1.34
Rot. Bonds6

About methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate

methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate (PubChem CID 13102442) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate
PubChem CID13102442
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16O5S/c1-10(12(13)16-2)8-17-18(14,15)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyOOBWXHLDTFKWAB-JTQLQIEISA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate (CID 13102442) is methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate is COC(=O)[C@@H](C)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate?
The InChIKey is OOBWXHLDTFKWAB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O5S/c1-10(12(13)16-2)8-17-18(14,15)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate?
methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate has a molecular weight of 272.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-benzylsulfonyloxy-2-methylpropanoate is sourced from PubChem (CID 13102442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).