trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate

C16H20O7S — CID 134880852

IUPACtrans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(OS(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O7S/c1-10-4-6-12(7-5-10)24(19,20)23-11-8-13(15(17)21-2)14(9-11)16(18)22-3/h4-7,11,13-14H,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyMCSZWIOGMJKXNE-KBPBESRZSA-N
MW356.40 g/mol
LogP1.44
Rot. Bonds5

About trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate

trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate (PubChem CID 134880852) has the molecular formula C16H20O7S and a molecular weight of 356.40 g/mol. Its IUPAC name is trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
PubChem CID134880852
Molecular FormulaC16H20O7S
Molecular Weight356.40 g/mol
Exact Mass356.09
IUPAC Nametrans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(OS(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C16H20O7S/c1-10-4-6-12(7-5-10)24(19,20)23-11-8-13(15(17)21-2)14(9-11)16(18)22-3/h4-7,11,13-14H,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyMCSZWIOGMJKXNE-KBPBESRZSA-N
XLogP1.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate (CID 134880852) is trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate is COC(=O)[C@H]1CC(OS(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(=O)OC.
What is the InChIKey of trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate?
The InChIKey is MCSZWIOGMJKXNE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20O7S/c1-10-4-6-12(7-5-10)24(19,20)23-11-8-13(15(17)21-2)14(9-11)16(18)22-3/h4-7,11,13-14H,8-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate?
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate has a molecular weight of 356.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 134880852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).