methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate

C12H11F3O4S — CID 54577908

IUPACmethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H11F3O4S/c1-19-11(16)8-9(12(13,14)15)10(8)20(17,18)7-5-3-2-4-6-7/h2-6,8-10H,1H3/t8-,9-,10-/m0/s1
InChIKeyCQQMKDADLMKHKO-GUBZILKMSA-N
MW308.28 g/mol
LogP1.81
Rot. Bonds3

About methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate

methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 54577908) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID54577908
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Namemethyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H11F3O4S/c1-19-11(16)8-9(12(13,14)15)10(8)20(17,18)7-5-3-2-4-6-7/h2-6,8-10H,1H3/t8-,9-,10-/m0/s1
InChIKeyCQQMKDADLMKHKO-GUBZILKMSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate (CID 54577908) is methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is CQQMKDADLMKHKO-GUBZILKMSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-19-11(16)8-9(12(13,14)15)10(8)20(17,18)7-5-3-2-4-6-7/h2-6,8-10H,1H3/t8-,9-,10-/m0/s1.
What are the key properties of methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate?
methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 308.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54577908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).