(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate

C15H7F15O5S — CID 174606806

IUPAC(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate
SMILESCC(=COS(C)(=O)=O)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C15H7F15O5S/c1-4(3-34-36(2,32)33)5(31)35-9-13(25,26)6(16)10(19,20)7(17,14(9,27)28)12(23,24)8(18,11(6,21)22)15(9,29)30/h3H,1-2H3
InChIKeyRKBSBDXUCOSTNG-UHFFFAOYSA-N
MW584.25 g/mol
LogP4.13
Rot. Bonds4

About (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate

(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate (PubChem CID 174606806) has the molecular formula C15H7F15O5S and a molecular weight of 584.25 g/mol. Its IUPAC name is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate.

Molecular Properties

Compound Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate
PubChem CID174606806
Molecular FormulaC15H7F15O5S
Molecular Weight584.25 g/mol
Exact Mass583.98
IUPAC Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate
SMILESCC(=COS(C)(=O)=O)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C15H7F15O5S/c1-4(3-34-36(2,32)33)5(31)35-9-13(25,26)6(16)10(19,20)7(17,14(9,27)28)12(23,24)8(18,11(6,21)22)15(9,29)30/h3H,1-2H3
InChIKeyRKBSBDXUCOSTNG-UHFFFAOYSA-N
XLogP4.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58106028
2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59602173
2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate
CID 58105966
3-methylsulfonyloxybut-2-enoic acid
CID 154095640
bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate
CID 139640378
bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate
CID 139640388
silyl 3-methoxy-2-methylprop-2-enoate
CID 123873390
methyl (E)-2-methyl-3-(trifluoromethoxy)prop-2-enoate
CID 89069178
(1,1,2,2-tetrafluoro-2-hydroxyethyl) 2-methylbut-2-enoate
CID 173263422
ethyl 2-methyl-3-sulfamoylprop-2-enoate
CID 175004605
2-aminoethyl 3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2-methylprop-2-enoate
CID 175035441
methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
CID 175087282

Frequently Asked Questions

What is the IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate?
The IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate (CID 174606806) is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate.
What is the SMILES notation for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate?
The canonical SMILES for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate is CC(=COS(C)(=O)=O)C(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate?
The InChIKey is RKBSBDXUCOSTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F15O5S/c1-4(3-34-36(2,32)33)5(31)35-9-13(25,26)6(16)10(19,20)7(17,14(9,27)28)12(23,24)8(18,11(6,21)22)15(9,29)30/h3H,1-2H3.
What are the key properties of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate?
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate has a molecular weight of 584.25 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-methyl-3-methylsulfonyloxyprop-2-enoate is sourced from PubChem (CID 174606806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).