trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate

C14H15FO4S — CID 135013129

IUPACtrans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1/C=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO4S/c1-2-19-14(16)12-8-10(12)9-13(15)20(17,18)11-6-4-3-5-7-11/h3-7,9-10,12H,2,8H2,1H3/b13-9-/t10-,12-/m1/s1
InChIKeyHGBPMBRBSNFSGX-RUEDGGACSA-N
MW298.33 g/mol
LogP2.47
Rot. Bonds5

About trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate (PubChem CID 135013129) has the molecular formula C14H15FO4S and a molecular weight of 298.33 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
PubChem CID135013129
Molecular FormulaC14H15FO4S
Molecular Weight298.33 g/mol
Exact Mass298.07
IUPAC Nametrans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1/C=C(/F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO4S/c1-2-19-14(16)12-8-10(12)9-13(15)20(17,18)11-6-4-3-5-7-11/h3-7,9-10,12H,2,8H2,1H3/b13-9-/t10-,12-/m1/s1
InChIKeyHGBPMBRBSNFSGX-RUEDGGACSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656
Ethyl 3-(4-fluorobenzenesulfonyl)propanoate
CID 43243101
trans-tert-butyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 10924568
ethyl (E)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate
CID 13866136
cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638
trans-ethyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902640
trans-tert-butyl (1S,2R)-2-(benzenesulfinyl)-2-fluorocyclopropane-1-carboxylate
CID 101902641
trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 102590881
ethyl (Z)-3-(benzenesulfonyl)-3-fluoro-2-methylprop-2-enoate
CID 134920772
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate (CID 135013129) is trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1/C=C(/F)S(=O)(=O)c1ccccc1.
What is the InChIKey of trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate?
The InChIKey is HGBPMBRBSNFSGX-RUEDGGACSA-N. The full InChI is InChI=1S/C14H15FO4S/c1-2-19-14(16)12-8-10(12)9-13(15)20(17,18)11-6-4-3-5-7-11/h3-7,9-10,12H,2,8H2,1H3/b13-9-/t10-,12-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate has a molecular weight of 298.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 135013129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).