trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate

C16H20O6S — CID 135049919

IUPACtrans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C16H20O6S/c1-10(2)12-13(16(12,14(17)21-3)15(18)22-4)23(19,20)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13+/m0/s1
InChIKeySHQKMPBKYSSWLM-QWHCGFSZSA-N
MW340.40 g/mol
LogP1.45
Rot. Bonds5

About trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate

trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate (PubChem CID 135049919) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
PubChem CID135049919
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Nametrans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C16H20O6S/c1-10(2)12-13(16(12,14(17)21-3)15(18)22-4)23(19,20)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13+/m0/s1
InChIKeySHQKMPBKYSSWLM-QWHCGFSZSA-N
XLogP1.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
trans-methyl (1R,3R)-2,2-dimethyl-3-phenylsulfanyl-1-prop-2-enylcyclopropane-1-carboxylate
CID 397605
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10086851
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
CID 102238796
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886565
Tert-butyl 6-(benzenesulfonyl)-4-methylhexanoate
CID 134886658

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate (CID 135049919) is trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
The InChIKey is SHQKMPBKYSSWLM-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20O6S/c1-10(2)12-13(16(12,14(17)21-3)15(18)22-4)23(19,20)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13+/m0/s1.
What are the key properties of trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate?
trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate has a molecular weight of 340.40 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (2R,3R)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135049919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).