5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate

C11H10F3O5S- — CID 150772817

IUPAC5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESC[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)[O-])C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-4-3-7(20(2,17)18)5-8(9)10(15)16/h3-6H,1-2H3,(H,15,16)/p-1/t6-/m1/s1
InChIKeyKAFINIUNMPCGFL-ZCFIWIBFSA-M
MW311.26 g/mol
LogP0.78
Rot. Bonds4

About 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate

5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 150772817) has the molecular formula C11H10F3O5S- and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

Compound Name5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
PubChem CID150772817
Molecular FormulaC11H10F3O5S-
Molecular Weight311.26 g/mol
Exact Mass311.02
IUPAC Name5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
SMILESC[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)[O-])C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-4-3-7(20(2,17)18)5-8(9)10(15)16/h3-6H,1-2H3,(H,15,16)/p-1/t6-/m1/s1
InChIKeyKAFINIUNMPCGFL-ZCFIWIBFSA-M
XLogP0.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 170959631
methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 58863349
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 11540267
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 53319952
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11691988
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone
CID 141375508
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-(3,4,5-trifluoro-6-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 87768019
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-thiophen-2-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11656191
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 11699386
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-(5-pyridin-3-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11576783
N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
CID 123291197

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The IUPAC name of 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 150772817) is 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate.
What is the SMILES notation for 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The canonical SMILES for 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate is C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)[O-])C(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The InChIKey is KAFINIUNMPCGFL-ZCFIWIBFSA-M. The full InChI is InChI=1S/C11H11F3O5S/c1-6(11(12,13)14)19-9-4-3-7(20(2,17)18)5-8(9)10(15)16/h3-6H,1-2H3,(H,15,16)/p-1/t6-/m1/s1.
What are the key properties of 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 311.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 150772817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).