2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C27H39F5O6S2 — CID 159979413

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESC.C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C16H16F3OS.C9H16F2O5S.2CH4/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;;/h1-2,5-8H,3-4,9-11H2;6H,5H2,1-4H3,(H,13,14,15);2*1H4/q+1;;;/p-1
InChIKeyOFOJOCXXKFHKQY-UHFFFAOYSA-M
MW618.73 g/mol
LogP7.32
Rot. Bonds8

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 159979413) has the molecular formula C27H39F5O6S2 and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID159979413
Molecular FormulaC27H39F5O6S2
Molecular Weight618.73 g/mol
Exact Mass618.21
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESC.C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C16H16F3OS.C9H16F2O5S.2CH4/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;;/h1-2,5-8H,3-4,9-11H2;6H,5H2,1-4H3,(H,13,14,15);2*1H4/q+1;;;/p-1
InChIKeyOFOJOCXXKFHKQY-UHFFFAOYSA-M
XLogP7.32
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 159979413) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is C.C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is OFOJOCXXKFHKQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16F3OS.C9H16F2O5S.2CH4/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;;/h1-2,5-8H,3-4,9-11H2;6H,5H2,1-4H3,(H,13,14,15);2*1H4/q+1;;;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 618.73 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 159979413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).