3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

C15H21F5NO7S- — CID 140614688

IUPAC3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
SMILESC=CC(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F
InChIInChI=1S/C15H22F5NO7S/c1-4-8-21(9-5-2)12(23)14(15(18,19)20,28-11(22)6-3)27-10-7-13(16,17)29(24,25)26/h6H,3-5,7-10H2,1-2H3,(H,24,25,26)/p-1
InChIKeyBTOAOCRNYWQBAG-UHFFFAOYSA-M
MW454.39 g/mol
LogP2.17
Rot. Bonds12

About 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 140614688) has the molecular formula C15H21F5NO7S- and a molecular weight of 454.39 g/mol. Its IUPAC name is 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
PubChem CID140614688
Molecular FormulaC15H21F5NO7S-
Molecular Weight454.39 g/mol
Exact Mass454.10
IUPAC Name3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
SMILESC=CC(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F
InChIInChI=1S/C15H22F5NO7S/c1-4-8-21(9-5-2)12(23)14(15(18,19)20,28-11(22)6-3)27-10-7-13(16,17)29(24,25)26/h6H,3-5,7-10H2,1-2H3,(H,24,25,26)/p-1
InChIKeyBTOAOCRNYWQBAG-UHFFFAOYSA-M
XLogP2.17
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (CID 140614688) is 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is C=CC(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F.
What is the InChIKey of 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The InChIKey is BTOAOCRNYWQBAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F5NO7S/c1-4-8-21(9-5-2)12(23)14(15(18,19)20,28-11(22)6-3)27-10-7-13(16,17)29(24,25)26/h6H,3-5,7-10H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 454.39 g/mol, XLogP of 2.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 140614688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).