4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C16H21F7NO7S- — CID 140614459

IUPAC4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESC=CC(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F
InChIInChI=1S/C16H22F7NO7S/c1-4-8-24(9-5-2)12(26)14(15(19,20)21,31-11(25)6-3)30-10-7-13(17,18)16(22,23)32(27,28)29/h6H,3-5,7-10H2,1-2H3,(H,27,28,29)/p-1
InChIKeyUDHBZRDJBVBBSD-UHFFFAOYSA-M
MW504.40 g/mol
LogP2.80
Rot. Bonds13

About 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 140614459) has the molecular formula C16H21F7NO7S- and a molecular weight of 504.40 g/mol. Its IUPAC name is 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
PubChem CID140614459
Molecular FormulaC16H21F7NO7S-
Molecular Weight504.40 g/mol
Exact Mass504.09
IUPAC Name4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
SMILESC=CC(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F
InChIInChI=1S/C16H22F7NO7S/c1-4-8-24(9-5-2)12(26)14(15(19,20)21,31-11(25)6-3)30-10-7-13(17,18)16(22,23)32(27,28)29/h6H,3-5,7-10H2,1-2H3,(H,27,28,29)/p-1
InChIKeyUDHBZRDJBVBBSD-UHFFFAOYSA-M
XLogP2.80
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 52.80
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The IUPAC name of 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 140614459) is 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.
What is the SMILES notation for 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The canonical SMILES for 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is C=CC(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F.
What is the InChIKey of 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
The InChIKey is UDHBZRDJBVBBSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22F7NO7S/c1-4-8-24(9-5-2)12(26)14(15(19,20)21,31-11(25)6-3)30-10-7-13(17,18)16(22,23)32(27,28)29/h6H,3-5,7-10H2,1-2H3,(H,27,28,29)/p-1.
What are the key properties of 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?
4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 504.40 g/mol, XLogP of 2.80, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 140614459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).