trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate

C16H20O6S — CID 87766622

IUPACtrans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate
SMILESCS(=O)(=O)OC[C@@H]1CC(=O)CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O6S/c1-23(19,20)22-11-13-9-14(17)7-8-15(13)16(18)21-10-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,15-/m0/s1
InChIKeyHKWISMUGFVMHFU-ZFWWWQNUSA-N
MW340.40 g/mol
LogP1.69
Rot. Bonds6

About trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate

trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate (PubChem CID 87766622) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate
PubChem CID87766622
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Nametrans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate
SMILESCS(=O)(=O)OC[C@@H]1CC(=O)CC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O6S/c1-23(19,20)22-11-13-9-14(17)7-8-15(13)16(18)21-10-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,15-/m0/s1
InChIKeyHKWISMUGFVMHFU-ZFWWWQNUSA-N
XLogP1.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
CID 86596963
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 12038066
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate (CID 87766622) is trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate is CS(=O)(=O)OC[C@@H]1CC(=O)CC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate?
The InChIKey is HKWISMUGFVMHFU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H20O6S/c1-23(19,20)22-11-13-9-14(17)7-8-15(13)16(18)21-10-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate?
trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 87766622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).