ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate

C10H16O5S — CID 89347649

IUPACethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C10H16O5S/c1-3-14-10(11)8-5-4-6-9(7-8)15-16(2,12)13/h5,9H,3-4,6-7H2,1-2H3/t9-/m0/s1
InChIKeyUNLWFYUHHLKFQG-VIFPVBQESA-N
MW248.30 g/mol
LogP1.00
Rot. Bonds4

About ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate

ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate (PubChem CID 89347649) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
PubChem CID89347649
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Nameethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCC[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C10H16O5S/c1-3-14-10(11)8-5-4-6-9(7-8)15-16(2,12)13/h5,9H,3-4,6-7H2,1-2H3/t9-/m0/s1
InChIKeyUNLWFYUHHLKFQG-VIFPVBQESA-N
XLogP1.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.00
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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Related Compounds

ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
CID 86662015
ethyl 7-diethoxyphosphoryl-5-methylsulfonyloxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 74955390
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 59869335
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410
ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate
CID 118102433
ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
CID 142760613
ethyl 2-(9-methylsulfonyloxy-7,8,9,10-tetrahydropyrido[1,2-b]isoindol-6-yl)acetate
CID 58034247
diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809203
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 163219567
[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate
CID 42599437

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate (CID 89347649) is ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate is CCOC(=O)C1=CCC[C@H](OS(C)(=O)=O)C1.
What is the InChIKey of ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate?
The InChIKey is UNLWFYUHHLKFQG-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-14-10(11)8-5-4-6-9(7-8)15-16(2,12)13/h5,9H,3-4,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate?
ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 89347649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).