2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid

C13H13F3O3S — CID 80996550

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CS(=O)c1ccc2c(c1)CCC2)C(F)(F)F
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)11(12(17)18)7-20(19)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7H2,(H,17,18)
InChIKeyOQGDIGKKJVTVDQ-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.55
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid

2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 80996550) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid
PubChem CID80996550
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CS(=O)c1ccc2c(c1)CCC2)C(F)(F)F
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)11(12(17)18)7-20(19)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7H2,(H,17,18)
InChIKeyOQGDIGKKJVTVDQ-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylsulfinyl)-3,3-dimethylbutan-2-amine
CID 64652817
3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-phenylpropan-1-one
CID 116694915
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-(4-methylphenyl)ethanone
CID 64639088
2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-N-methyl-1-phenylethanamine
CID 64651990
2,3-dihydro-1H-indene-5-sulfinic acid
CID 22503835
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
CID 63793177
1-cyclopropyl-2-(2,3-dihydro-1H-inden-5-ylsulfinyl)-N-ethylethanamine
CID 64653227
1-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethyl]triazole-4-carboxylic acid
CID 61303951
4-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-thiophen-2-ylbutan-1-one
CID 64638484
3-(2,3-dihydro-1H-inden-5-yl)-2,2-difluoropropanoic acid
CID 116838219
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylphenyl)sulfinylethanone
CID 64635738
4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
CID 61287818

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid (CID 80996550) is 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid is O=C(O)C(CS(=O)c1ccc2c(c1)CCC2)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is OQGDIGKKJVTVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3S/c14-13(15,16)11(12(17)18)7-20(19)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7H2,(H,17,18).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid?
2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).