methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate

C9H13F3O5S — CID 84814815

IUPACmethyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCS(=O)(=O)CC1O
InChIInChI=1S/C9H13F3O5S/c1-17-7(14)8(5-9(10,11)12)2-3-18(15,16)4-6(8)13/h6,13H,2-5H2,1H3
InChIKeyHKZUPRDSTWNLPD-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.28
Rot. Bonds2

About methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate

methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate (PubChem CID 84814815) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
PubChem CID84814815
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Namemethyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCS(=O)(=O)CC1O
InChIInChI=1S/C9H13F3O5S/c1-17-7(14)8(5-9(10,11)12)2-3-18(15,16)4-6(8)13/h6,13H,2-5H2,1H3
InChIKeyHKZUPRDSTWNLPD-UHFFFAOYSA-N
XLogP0.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 55071415
4-(1,1-Difluoroethyl)-1,1-dioxothiane-4-carboxylic acid
CID 84801612
4-Ethyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84801613
3-Hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84802581
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
4-Hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84811010
3-Hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84811011
Methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84814814
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841
4-(Hydroxymethyl)-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 164053316
Methyl 3-hydroxy-1,1-dioxothiane-4-carboxylate
CID 84780151
3-Methoxy-1,1-dioxothiane-4-carboxylic acid
CID 84780153

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate (CID 84814815) is methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate is COC(=O)C1(CC(F)(F)F)CCS(=O)(=O)CC1O.
What is the InChIKey of methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
The InChIKey is HKZUPRDSTWNLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c1-17-7(14)8(5-9(10,11)12)2-3-18(15,16)4-6(8)13/h6,13H,2-5H2,1H3.
What are the key properties of methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate has a molecular weight of 290.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate is sourced from PubChem (CID 84814815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).