1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid

C4H5F5O4S — CID 58100640

IUPAC1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid
SMILESCOC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H5F5O4S/c1-13-2(3(5,6)7)4(8,9)14(10,11)12/h2H,1H3,(H,10,11,12)
InChIKeyOOQFYSFZSBYSJV-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.04
Rot. Bonds3

About 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid (PubChem CID 58100640) has the molecular formula C4H5F5O4S and a molecular weight of 244.14 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid
PubChem CID58100640
Molecular FormulaC4H5F5O4S
Molecular Weight244.14 g/mol
Exact Mass243.98
IUPAC Name1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid
SMILESCOC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H5F5O4S/c1-13-2(3(5,6)7)4(8,9)14(10,11)12/h2H,1H3,(H,10,11,12)
InChIKeyOOQFYSFZSBYSJV-UHFFFAOYSA-N
XLogP1.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid (CID 58100640) is 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid is COC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid?
The InChIKey is OOQFYSFZSBYSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O4S/c1-13-2(3(5,6)7)4(8,9)14(10,11)12/h2H,1H3,(H,10,11,12).
What are the key properties of 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid has a molecular weight of 244.14 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-methoxypropane-1-sulfonic acid is sourced from PubChem (CID 58100640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).