3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid

C13H5F15O2S — CID 89202022

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid
SMILESO=S(O)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H5F15O2S/c14-7(15,5-2-1-3-6(4-5)31(29)30)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-4H,(H,29,30)
InChIKeyJLMIMRYBFIUQJI-UHFFFAOYSA-N
MW510.22 g/mol
LogP6.10
Rot. Bonds7

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid (PubChem CID 89202022) has the molecular formula C13H5F15O2S and a molecular weight of 510.22 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid
PubChem CID89202022
Molecular FormulaC13H5F15O2S
Molecular Weight510.22 g/mol
Exact Mass509.98
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid
SMILESO=S(O)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H5F15O2S/c14-7(15,5-2-1-3-6(4-5)31(29)30)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-4H,(H,29,30)
InChIKeyJLMIMRYBFIUQJI-UHFFFAOYSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.22
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid (CID 89202022) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid is O=S(O)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid?
The InChIKey is JLMIMRYBFIUQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F15O2S/c14-7(15,5-2-1-3-6(4-5)31(29)30)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-4H,(H,29,30).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid has a molecular weight of 510.22 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)benzenesulfinic acid is sourced from PubChem (CID 89202022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).