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

C13H18F6O6S2 — CID 58193459

IUPAC[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F6O6S2/c1-7(2)9(25-11(20)8(3)4)5-6-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h7,9-10H,3,5-6H2,1-2,4H3
InChIKeyACPLRSYFNRTDKX-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.11
Rot. Bonds8

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

[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate (PubChem CID 58193459) has the molecular formula C13H18F6O6S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate
PubChem CID58193459
Molecular FormulaC13H18F6O6S2
Molecular Weight448.40 g/mol
Exact Mass448.04
IUPAC Name[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F6O6S2/c1-7(2)9(25-11(20)8(3)4)5-6-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h7,9-10H,3,5-6H2,1-2,4H3
InChIKeyACPLRSYFNRTDKX-UHFFFAOYSA-N
XLogP3.11
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.11
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] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate (CID 58193459) is [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is ACPLRSYFNRTDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O6S2/c1-7(2)9(25-11(20)8(3)4)5-6-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h7,9-10H,3,5-6H2,1-2,4H3.
What are the key properties of [2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate?
[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] 2-methylprop-2-enoate has a molecular weight of 448.40 g/mol, XLogP of 3.11, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 58193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).