trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate

C9H16O8S2 — CID 58822152

IUPACtrans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C9H16O8S2/c1-15-9(10)6-4-7(16-18(2,11)12)8(5-6)17-19(3,13)14/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyZCUKZPHTJHYICF-YUMQZZPRSA-N
MW316.35 g/mol
LogP-0.74
Rot. Bonds5

About trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate

trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate (PubChem CID 58822152) has the molecular formula C9H16O8S2 and a molecular weight of 316.35 g/mol. Its IUPAC name is trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
PubChem CID58822152
Molecular FormulaC9H16O8S2
Molecular Weight316.35 g/mol
Exact Mass316.03
IUPAC Nametrans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C1
InChIInChI=1S/C9H16O8S2/c1-15-9(10)6-4-7(16-18(2,11)12)8(5-6)17-19(3,13)14/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyZCUKZPHTJHYICF-YUMQZZPRSA-N
XLogP-0.74
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 121285425
methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate
CID 11642109
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
CID 59408300
methyl 3-(hydroxycarbamoyl)cyclobutane-1-carboxylate
CID 130678698
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
methyl 3-(dimethylamino)cyclobutane-1-carboxylate
CID 90410277

Frequently Asked Questions

What is the IUPAC name of trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate (CID 58822152) is trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate is COC(=O)C1C[C@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C1.
What is the InChIKey of trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate?
The InChIKey is ZCUKZPHTJHYICF-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O8S2/c1-15-9(10)6-4-7(16-18(2,11)12)8(5-6)17-19(3,13)14/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate?
trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of -0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 58822152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).