[1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate

C16H22F6O6S2 — CID 58193470

IUPAC[1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H22F6O6S2/c1-10(2)8-13(23)28-12(11-6-4-3-5-7-11)9-14(29(24,25)15(17,18)19)30(26,27)16(20,21)22/h11-12,14H,1,3-9H2,2H3
InChIKeyUEJQTRIDWLHGFH-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.03
Rot. Bonds8

About [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate

[1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate (PubChem CID 58193470) has the molecular formula C16H22F6O6S2 and a molecular weight of 488.47 g/mol. Its IUPAC name is [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate.

Molecular Properties

Compound Name[1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate
PubChem CID58193470
Molecular FormulaC16H22F6O6S2
Molecular Weight488.47 g/mol
Exact Mass488.08
IUPAC Name[1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C16H22F6O6S2/c1-10(2)8-13(23)28-12(11-6-4-3-5-7-11)9-14(29(24,25)15(17,18)19)30(26,27)16(20,21)22/h11-12,14H,1,3-9H2,2H3
InChIKeyUEJQTRIDWLHGFH-UHFFFAOYSA-N
XLogP4.03
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate?
The IUPAC name of [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate (CID 58193470) is [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate.
What is the SMILES notation for [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate?
The canonical SMILES for [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate is C=C(C)CC(=O)OC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate?
The InChIKey is UEJQTRIDWLHGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O6S2/c1-10(2)8-13(23)28-12(11-6-4-3-5-7-11)9-14(29(24,25)15(17,18)19)30(26,27)16(20,21)22/h11-12,14H,1,3-9H2,2H3.
What are the key properties of [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate?
[1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate has a molecular weight of 488.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3,3-bis(trifluoromethylsulfonyl)propyl] 3-methylbut-3-enoate is sourced from PubChem (CID 58193470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).