diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid

C16H13F7O3S2 — CID 171922889

IUPACdiphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12S.C3HF7O3S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h1-10,13-14H;(H,11,12,13)
InChIKeyQOQGPVLMMGSMBE-UHFFFAOYSA-N
MW450.40 g/mol
LogP5.37
Rot. Bonds4

About diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid

diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid (PubChem CID 171922889) has the molecular formula C16H13F7O3S2 and a molecular weight of 450.40 g/mol. Its IUPAC name is diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Namediphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
PubChem CID171922889
Molecular FormulaC16H13F7O3S2
Molecular Weight450.40 g/mol
Exact Mass450.02
IUPAC Namediphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H12S.C3HF7O3S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h1-10,13-14H;(H,11,12,13)
InChIKeyQOQGPVLMMGSMBE-UHFFFAOYSA-N
XLogP5.37
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
The IUPAC name of diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid (CID 171922889) is diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid.
What is the SMILES notation for diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
The canonical SMILES for diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F.SC(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
The InChIKey is QOQGPVLMMGSMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S.C3HF7O3S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h1-10,13-14H;(H,11,12,13).
What are the key properties of diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid?
diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid has a molecular weight of 450.40 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanethiol;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonic acid is sourced from PubChem (CID 171922889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).