(3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H9F11O3S — CID 50997079

IUPAC(3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)CC1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F11O3S/c11-6(12,3-5-1-2-5)4-24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h5H,1-4H2
InChIKeyZHSWUYUPIHZLJP-UHFFFAOYSA-N
MW418.22 g/mol
LogP4.19
Rot. Bonds8

About (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 50997079) has the molecular formula C10H9F11O3S and a molecular weight of 418.22 g/mol. Its IUPAC name is (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID50997079
Molecular FormulaC10H9F11O3S
Molecular Weight418.22 g/mol
Exact Mass418.01
IUPAC Name(3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)CC1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F11O3S/c11-6(12,3-5-1-2-5)4-24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h5H,1-4H2
InChIKeyZHSWUYUPIHZLJP-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 50997079) is (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCC(F)(F)CC1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZHSWUYUPIHZLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F11O3S/c11-6(12,3-5-1-2-5)4-24-25(22,23)10(20,21)8(15,16)7(13,14)9(17,18)19/h5H,1-4H2.
What are the key properties of (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 418.22 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-2,2-difluoropropyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 50997079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).