3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid

C7H4F10O2S2 — CID 122360931

IUPAC3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C7H4F10O2S2/c8-20(9,10,11,12)5-1-4(7(18)19)2-6(3-5)21(13,14,15,16)17/h1-3H,(H,18,19)
InChIKeyUFXDTBJHHNNRML-UHFFFAOYSA-N
MW374.22 g/mol
LogP6.70
Rot. Bonds3

About 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid

3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid (PubChem CID 122360931) has the molecular formula C7H4F10O2S2 and a molecular weight of 374.22 g/mol. Its IUPAC name is 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid.

Molecular Properties

Compound Name3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid
PubChem CID122360931
Molecular FormulaC7H4F10O2S2
Molecular Weight374.22 g/mol
Exact Mass373.95
IUPAC Name3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C7H4F10O2S2/c8-20(9,10,11,12)5-1-4(7(18)19)2-6(3-5)21(13,14,15,16)17/h1-3H,(H,18,19)
InChIKeyUFXDTBJHHNNRML-UHFFFAOYSA-N
XLogP6.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.22
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid?
The IUPAC name of 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid (CID 122360931) is 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid.
What is the SMILES notation for 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid?
The canonical SMILES for 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid is O=C(O)c1cc(S(F)(F)(F)(F)F)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid?
The InChIKey is UFXDTBJHHNNRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F10O2S2/c8-20(9,10,11,12)5-1-4(7(18)19)2-6(3-5)21(13,14,15,16)17/h1-3H,(H,18,19).
What are the key properties of 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid?
3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid has a molecular weight of 374.22 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(pentafluoro-λ6-sulfanyl)benzoic acid is sourced from PubChem (CID 122360931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).