tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate

C14H17F7O5S — CID 88552012

IUPACtert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
SMILESC=CC(=O)OC(OCCC(F)(F)C(F)(F)S)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H17F7O5S/c1-5-8(22)25-12(13(17,18)19,9(23)26-10(2,3)4)24-7-6-11(15,16)14(20,21)27/h5,27H,1,6-7H2,2-4H3
InChIKeyUWXJAMSYKFTJAS-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate

tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate (PubChem CID 88552012) has the molecular formula C14H17F7O5S and a molecular weight of 430.34 g/mol. Its IUPAC name is tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
PubChem CID88552012
Molecular FormulaC14H17F7O5S
Molecular Weight430.34 g/mol
Exact Mass430.07
IUPAC Nametert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
SMILESC=CC(=O)OC(OCCC(F)(F)C(F)(F)S)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H17F7O5S/c1-5-8(22)25-12(13(17,18)19,9(23)26-10(2,3)4)24-7-6-11(15,16)14(20,21)27/h5,27H,1,6-7H2,2-4H3
InChIKeyUWXJAMSYKFTJAS-UHFFFAOYSA-N
XLogP3.88
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate
CID 163433946
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
CID 140614740
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140613951
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate
CID 88551954
6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 140614582
5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614440
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
tert-butyl prop-2-enoate
CID 158231977
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140614486
tert-butyl prop-2-enoate;methanol
CID 174833528
3-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614688
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]oxypentane-1-sulfonate
CID 140613982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate?
The IUPAC name of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate (CID 88552012) is tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate.
What is the SMILES notation for tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate?
The canonical SMILES for tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate is C=CC(=O)OC(OCCC(F)(F)C(F)(F)S)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate?
The InChIKey is UWXJAMSYKFTJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F7O5S/c1-5-8(22)25-12(13(17,18)19,9(23)26-10(2,3)4)24-7-6-11(15,16)14(20,21)27/h5,27H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate?
tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate has a molecular weight of 430.34 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate is sourced from PubChem (CID 88552012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).