phenylsulfanylbenzene;2,2,2-trifluoroacetic acid

C14H11F3O2S — CID 23284291

IUPACphenylsulfanylbenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2HF3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,5)1(6)7/h1-10H;(H,6,7)
InChIKeyOJVZUXCPPHYAGF-UHFFFAOYSA-N
MW300.30 g/mol
LogP4.47
Rot. Bonds2

About phenylsulfanylbenzene;2,2,2-trifluoroacetic acid

phenylsulfanylbenzene;2,2,2-trifluoroacetic acid (PubChem CID 23284291) has the molecular formula C14H11F3O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is phenylsulfanylbenzene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenylsulfanylbenzene;2,2,2-trifluoroacetic acid
PubChem CID23284291
Molecular FormulaC14H11F3O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Namephenylsulfanylbenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2HF3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,5)1(6)7/h1-10H;(H,6,7)
InChIKeyOJVZUXCPPHYAGF-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenylsulfanylbenzene;2,2,2-trifluoroacetic acid?
The IUPAC name of phenylsulfanylbenzene;2,2,2-trifluoroacetic acid (CID 23284291) is phenylsulfanylbenzene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenylsulfanylbenzene;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenylsulfanylbenzene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of phenylsulfanylbenzene;2,2,2-trifluoroacetic acid?
The InChIKey is OJVZUXCPPHYAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C2HF3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;3-2(4,5)1(6)7/h1-10H;(H,6,7).
What are the key properties of phenylsulfanylbenzene;2,2,2-trifluoroacetic acid?
phenylsulfanylbenzene;2,2,2-trifluoroacetic acid has a molecular weight of 300.30 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylbenzene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23284291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).