[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate

C12H16F6O6S2 — CID 58193479

IUPAC[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F6O6S2/c1-4-9(19)24-8(7(2)3)5-6-10(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyKUASEDRMZGBZLA-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.72
Rot. Bonds8

About [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate

[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate (PubChem CID 58193479) has the molecular formula C12H16F6O6S2 and a molecular weight of 434.38 g/mol. Its IUPAC name is [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate
PubChem CID58193479
Molecular FormulaC12H16F6O6S2
Molecular Weight434.38 g/mol
Exact Mass434.03
IUPAC Name[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F6O6S2/c1-4-9(19)24-8(7(2)3)5-6-10(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h4,7-8,10H,1,5-6H2,2-3H3
InChIKeyKUASEDRMZGBZLA-UHFFFAOYSA-N
XLogP2.72
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate?
The IUPAC name of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate (CID 58193479) is [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate.
What is the SMILES notation for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate?
The canonical SMILES for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate is C=CC(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate?
The InChIKey is KUASEDRMZGBZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O6S2/c1-4-9(19)24-8(7(2)3)5-6-10(25(20,21)11(13,14)15)26(22,23)12(16,17)18/h4,7-8,10H,1,5-6H2,2-3H3.
What are the key properties of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate?
[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate has a molecular weight of 434.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] prop-2-enoate is sourced from PubChem (CID 58193479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).