bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate

C6H8F10O7S2 — CID 172736606

IUPACbis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate
SMILESO.O=S(=O)(O)C(F)(F)CC(F)(F)F.O=S(=O)(O)C(F)(F)CC(F)(F)F
InChIInChI=1S/2C3H3F5O3S.H2O/c2*4-2(5,6)1-3(7,8)12(9,10)11;/h2*1H2,(H,9,10,11);1H2
InChIKeyINHPTWYIAYUEND-UHFFFAOYSA-N
MW446.24 g/mol
LogP2.01
Rot. Bonds4

About bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate

bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate (PubChem CID 172736606) has the molecular formula C6H8F10O7S2 and a molecular weight of 446.24 g/mol. Its IUPAC name is bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate.

Molecular Properties

Compound Namebis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate
PubChem CID172736606
Molecular FormulaC6H8F10O7S2
Molecular Weight446.24 g/mol
Exact Mass445.96
IUPAC Namebis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate
SMILESO.O=S(=O)(O)C(F)(F)CC(F)(F)F.O=S(=O)(O)C(F)(F)CC(F)(F)F
InChIInChI=1S/2C3H3F5O3S.H2O/c2*4-2(5,6)1-3(7,8)12(9,10)11;/h2*1H2,(H,9,10,11);1H2
InChIKeyINHPTWYIAYUEND-UHFFFAOYSA-N
XLogP2.01
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate?
The IUPAC name of bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate (CID 172736606) is bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate.
What is the SMILES notation for bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate?
The canonical SMILES for bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate is O.O=S(=O)(O)C(F)(F)CC(F)(F)F.O=S(=O)(O)C(F)(F)CC(F)(F)F.
What is the InChIKey of bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate?
The InChIKey is INHPTWYIAYUEND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H3F5O3S.H2O/c2*4-2(5,6)1-3(7,8)12(9,10)11;/h2*1H2,(H,9,10,11);1H2.
What are the key properties of bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate?
bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate has a molecular weight of 446.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,3,3,3-pentafluoropropane-1-sulfonic acid);hydrate is sourced from PubChem (CID 172736606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).