methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate

C11H16F2O4S — CID 84812424

IUPACmethyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC2CC2)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H16F2O4S/c1-17-9(14)10(6-8-2-3-8)4-5-18(15,16)7-11(10,12)13/h8H,2-7H2,1H3
InChIKeySLVQQEUMVLVWSV-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.40
Rot. Bonds3

About methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate

methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate (PubChem CID 84812424) has the molecular formula C11H16F2O4S and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
PubChem CID84812424
Molecular FormulaC11H16F2O4S
Molecular Weight282.31 g/mol
Exact Mass282.07
IUPAC Namemethyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC2CC2)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H16F2O4S/c1-17-9(14)10(6-8-2-3-8)4-5-18(15,16)7-11(10,12)13/h8H,2-7H2,1H3
InChIKeySLVQQEUMVLVWSV-UHFFFAOYSA-N
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5,5,6,6,6-pentafluoro-2-propyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788372
Methyl 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788421
Methyl 2-(4,4-difluorocyclohexyl)-2-fluoro-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 59378319
Methyl 6,6-dimethyl-5-trifluoromethyl-2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 59378450
Methyl 2-(4,4-difluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetate
CID 67250583
Methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 117754912
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
Methyl 4,4-difluoro-3-methyl-1,1-dioxothiane-3-carboxylate
CID 84801616
Methyl 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylate
CID 84803915
Methyl 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylate
CID 84803917
Methyl 4-butyl-3,3-difluorothiane-4-carboxylate
CID 84804268
Methyl 3-ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
CID 84805323

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate (CID 84812424) is methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate is COC(=O)C1(CC2CC2)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The InChIKey is SLVQQEUMVLVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O4S/c1-17-9(14)10(6-8-2-3-8)4-5-18(15,16)7-11(10,12)13/h8H,2-7H2,1H3.
What are the key properties of methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84812424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).