2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid

C21H13F3O2S — CID 150700595

IUPAC2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Sc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C21H13F3O2S/c22-21(23,24)13-8-9-16(20(25)26)19(11-13)27-18-7-3-6-15-14-5-2-1-4-12(14)10-17(15)18/h1-9,11H,10H2,(H,25,26)
InChIKeyJLUDNJWWDYALAU-UHFFFAOYSA-N
MW386.39 g/mol
LogP6.13
Rot. Bonds3

About 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid

2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 150700595) has the molecular formula C21H13F3O2S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid
PubChem CID150700595
Molecular FormulaC21H13F3O2S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Sc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C21H13F3O2S/c22-21(23,24)13-8-9-16(20(25)26)19(11-13)27-18-7-3-6-15-14-5-2-1-4-12(14)10-17(15)18/h1-9,11H,10H2,(H,25,26)
InChIKeyJLUDNJWWDYALAU-UHFFFAOYSA-N
XLogP6.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398
9H-fluorene-1-carboxylic acid;9H-fluorene-2,7-dicarboxylic acid
CID 158991215
1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid
CID 158777181
4-(9H-fluoren-1-yl)phthalic acid;molecular hydrogen
CID 175028589
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
2-hydroxy-7-(trifluoromethyl)-9H-fluorene-1-carboxylic acid
CID 154104596
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
2-(3-amino-9H-fluoren-1-yl)benzoic acid
CID 151110814
9H-fluorene-1-carboxamide
CID 18474131
[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 158373283
4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid
CID 101436302
N-(2,2,2-trifluoroethyl)-9H-fluorene-1-carboxamide
CID 140983294

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid (CID 150700595) is 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1Sc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is JLUDNJWWDYALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O2S/c22-21(23,24)13-8-9-16(20(25)26)19(11-13)27-18-7-3-6-15-14-5-2-1-4-12(14)10-17(15)18/h1-9,11H,10H2,(H,25,26).
What are the key properties of 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid?
2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 386.39 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 150700595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).