[(1S)-1-phenylethyl] methanesulfonate

C9H12O3S — CID 59868703

IUPAC[(1S)-1-phenylethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(12-13(2,10)11)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1
InChIKeyYEZNCSACSWEGLC-QMMMGPOBSA-N
MW200.26 g/mol
LogP1.72
Rot. Bonds3

About [(1S)-1-phenylethyl] methanesulfonate

[(1S)-1-phenylethyl] methanesulfonate (PubChem CID 59868703) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] methanesulfonate
PubChem CID59868703
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name[(1S)-1-phenylethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(12-13(2,10)11)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1
InChIKeyYEZNCSACSWEGLC-QMMMGPOBSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-pyridin-4-ylethyl] methanesulfonate
CID 163739842
1-(4-fluorophenyl)ethyl methanesulfonate
CID 23188672
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879
1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate
CID 140988760
1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate
CID 54378838
(2-amino-2-oxo-1-phenylethyl) methanesulfonate
CID 57276683
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765
1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate
CID 54060032
[(1S)-1-pyridin-2-ylethyl] methanesulfonate
CID 11790238
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
(3-hydroxy-1,1-diphenylpropan-2-yl) methanesulfonate
CID 134282031
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] methanesulfonate?
The IUPAC name of [(1S)-1-phenylethyl] methanesulfonate (CID 59868703) is [(1S)-1-phenylethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-phenylethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-phenylethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] methanesulfonate?
The InChIKey is YEZNCSACSWEGLC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O3S/c1-8(12-13(2,10)11)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] methanesulfonate?
[(1S)-1-phenylethyl] methanesulfonate has a molecular weight of 200.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] methanesulfonate is sourced from PubChem (CID 59868703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).