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

C11H10F3NaO5S — CID 170959631

IUPACsodium 5-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.[Na+]
InChIInChI=1S/C11H11F3O5S.Na/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);/q;+1/p-1/t6-;/m1./s1
InChIKeyABDPCMDQRNWBSQ-FYZOBXCZSA-M
MW334.25 g/mol
LogP-2.21
Rot. Bonds4

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

sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate (PubChem CID 170959631) has the molecular formula C11H10F3NaO5S and a molecular weight of 334.25 g/mol. Its IUPAC name is sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namesodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
PubChem CID170959631
Molecular FormulaC11H10F3NaO5S
Molecular Weight334.25 g/mol
Exact Mass334.01
IUPAC Namesodium 5-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.[Na+]
InChIInChI=1S/C11H11F3O5S.Na/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);/q;+1/p-1/t6-;/m1./s1
InChIKeyABDPCMDQRNWBSQ-FYZOBXCZSA-M
XLogP-2.21
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 150772817
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
[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]-(5-pyridin-3-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11576783
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
[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
(2,4-difluorophenyl)-[1-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]piperidin-4-yl]methanone
CID 141375508
[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-(oxolan-3-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 11720003

Frequently Asked Questions

What is the IUPAC name of sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The IUPAC name of sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate (CID 170959631) is sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate.
What is the SMILES notation for sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The canonical SMILES for sodium 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.[Na+].
What is the InChIKey of sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
The InChIKey is ABDPCMDQRNWBSQ-FYZOBXCZSA-M. The full InChI is InChI=1S/C11H11F3O5S.Na/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);/q;+1/p-1/t6-;/m1./s1.
What are the key properties of sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate?
sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate has a molecular weight of 334.25 g/mol, XLogP of -2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoate is sourced from PubChem (CID 170959631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).