[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate

C11H14O4S — CID 139625793

IUPAC[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
SMILESC[C@@]1(COS(=O)(=O)Cc2ccccc2)CO1
InChIInChI=1S/C11H14O4S/c1-11(8-14-11)9-15-16(12,13)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t11-/m0/s1
InChIKeyFVBYMRUBZDLDOY-NSHDSACASA-N
MW242.30 g/mol
LogP1.32
Rot. Bonds5

About [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate

[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate (PubChem CID 139625793) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate.

Molecular Properties

Compound Name[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
PubChem CID139625793
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
SMILESC[C@@]1(COS(=O)(=O)Cc2ccccc2)CO1
InChIInChI=1S/C11H14O4S/c1-11(8-14-11)9-15-16(12,13)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t11-/m0/s1
InChIKeyFVBYMRUBZDLDOY-NSHDSACASA-N
XLogP1.32
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate?
The IUPAC name of [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate (CID 139625793) is [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate.
What is the SMILES notation for [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate?
The canonical SMILES for [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate is C[C@@]1(COS(=O)(=O)Cc2ccccc2)CO1.
What is the InChIKey of [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate?
The InChIKey is FVBYMRUBZDLDOY-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O4S/c1-11(8-14-11)9-15-16(12,13)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate?
[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate is sourced from PubChem (CID 139625793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).