1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate

C16H16F14O2S2 — CID 59689367

IUPAC1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F14O2S2/c1-2-10(31)32-9(7-33-5-3-11(17,13(19,20)21)14(22,23)24)8-34-6-4-12(18,15(25,26)27)16(28,29)30/h2,9H,1,3-8H2
InChIKeyXAUOYYLRTZTCQT-UHFFFAOYSA-N
MW570.41 g/mol
LogP7.00
Rot. Bonds12

About 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate

1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate (PubChem CID 59689367) has the molecular formula C16H16F14O2S2 and a molecular weight of 570.41 g/mol. Its IUPAC name is 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate
PubChem CID59689367
Molecular FormulaC16H16F14O2S2
Molecular Weight570.41 g/mol
Exact Mass570.04
IUPAC Name1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSCCC(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F14O2S2/c1-2-10(31)32-9(7-33-5-3-11(17,13(19,20)21)14(22,23)24)8-34-6-4-12(18,15(25,26)27)16(28,29)30/h2,9H,1,3-8H2
InChIKeyXAUOYYLRTZTCQT-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.41
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate (CID 59689367) is 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate is C=CC(=O)OC(CSCCC(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate?
The InChIKey is XAUOYYLRTZTCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F14O2S2/c1-2-10(31)32-9(7-33-5-3-11(17,13(19,20)21)14(22,23)24)8-34-6-4-12(18,15(25,26)27)16(28,29)30/h2,9H,1,3-8H2.
What are the key properties of 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate?
1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate has a molecular weight of 570.41 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanyl]propan-2-yl prop-2-enoate is sourced from PubChem (CID 59689367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).