4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C17H22F6O8S2 — CID 58193476

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H22F6O8S2/c1-9(2)14(24)31-12-6-4-11(5-7-12)15(25)30-10(3)8-13(32(26,27)16(18,19)20)33(28,29)17(21,22)23/h10-13H,1,4-8H2,2-3H3
InChIKeyOMXYILWYRAPAPD-UHFFFAOYSA-N
MW532.48 g/mol
LogP3.18
Rot. Bonds8

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 58193476) has the molecular formula C17H22F6O8S2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID58193476
Molecular FormulaC17H22F6O8S2
Molecular Weight532.48 g/mol
Exact Mass532.07
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H22F6O8S2/c1-9(2)14(24)31-12-6-4-11(5-7-12)15(25)30-10(3)8-13(32(26,27)16(18,19)20)33(28,29)17(21,22)23/h10-13H,1,4-8H2,2-3H3
InChIKeyOMXYILWYRAPAPD-UHFFFAOYSA-N
XLogP3.18
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 58193476) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1CCC(C(=O)OC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is OMXYILWYRAPAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O8S2/c1-9(2)14(24)31-12-6-4-11(5-7-12)15(25)30-10(3)8-13(32(26,27)16(18,19)20)33(28,29)17(21,22)23/h10-13H,1,4-8H2,2-3H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 532.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 58193476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).