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

C11H14F6O6S2 — CID 58193532

IUPAC6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F6O6S2/c1-3-7(23-8(18)4-2)5-6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h4,7,9H,2-3,5-6H2,1H3
InChIKeyOJLBQBMWKIDCTF-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.47
Rot. Bonds8

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

6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate (PubChem CID 58193532) has the molecular formula C11H14F6O6S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate.

Molecular Properties

Compound Name6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate
PubChem CID58193532
Molecular FormulaC11H14F6O6S2
Molecular Weight420.35 g/mol
Exact Mass420.01
IUPAC Name6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H14F6O6S2/c1-3-7(23-8(18)4-2)5-6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h4,7,9H,2-3,5-6H2,1H3
InChIKeyOJLBQBMWKIDCTF-UHFFFAOYSA-N
XLogP2.47
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.47
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 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate?
The IUPAC name of 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate (CID 58193532) is 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate.
What is the SMILES notation for 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate?
The canonical SMILES for 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate?
The InChIKey is OJLBQBMWKIDCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6O6S2/c1-3-7(23-8(18)4-2)5-6-9(24(19,20)10(12,13)14)25(21,22)11(15,16)17/h4,7,9H,2-3,5-6H2,1H3.
What are the key properties of 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate?
6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate has a molecular weight of 420.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(trifluoromethylsulfonyl)hexan-3-yl prop-2-enoate is sourced from PubChem (CID 58193532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).