5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid

C13H13F3O4S — CID 115478001

IUPAC5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H13F3O4S/c14-13(15,16)8-2-1-3-10(6-8)21(19)7-9-4-5-11(20-9)12(17)18/h1-3,6,9,11H,4-5,7H2,(H,17,18)
InChIKeyDVMPSZXBTHWVBY-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.45
Rot. Bonds4

About 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid

5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid (PubChem CID 115478001) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid
PubChem CID115478001
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H13F3O4S/c14-13(15,16)8-2-1-3-10(6-8)21(19)7-9-4-5-11(20-9)12(17)18/h1-3,6,9,11H,4-5,7H2,(H,17,18)
InChIKeyDVMPSZXBTHWVBY-UHFFFAOYSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-2,2-dimethyl-5-((3-(trifluoromethyl)phenylsulfonyl)-methyl)-1,3-dioxolane-4-carboxylic acid
CID 69618062
4-Ethyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran-2-carboxylic acid
CID 118434322
4-[[3-(Trifluoromethyl)phenyl]sulfanyl]tetrahydro-pyran-2-carboxylic acid methyl ester
CID 118434442
4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxylic acid
CID 118434446
4-Ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
CID 118434457
(4R)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
CID 138712205
4-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid
CID 144946017
2-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
CID 152420754
4-[3-(Trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid
CID 153972154
5-[(2-Fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
CID 55054170
5-[(3,4-Difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
CID 55054269
5-[(4-Fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
CID 62298362

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid (CID 115478001) is 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CS(=O)c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid?
The InChIKey is DVMPSZXBTHWVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S/c14-13(15,16)8-2-1-3-10(6-8)21(19)7-9-4-5-11(20-9)12(17)18/h1-3,6,9,11H,4-5,7H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid?
5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid has a molecular weight of 322.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 115478001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).