[1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C17H17F17O4S3 — CID 139912141

IUPAC[1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCC(C)C(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCSCC1
InChIInChI=1S/C17H17F17O4S3/c1-8(2)9(35)7-40(5-3-39-4-6-40)38-41(36,37)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h8H,3-7H2,1-2H3
InChIKeySKFGVBPDALNVAL-UHFFFAOYSA-N
MW704.49 g/mol
LogP6.99
Rot. Bonds12

About [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 139912141) has the molecular formula C17H17F17O4S3 and a molecular weight of 704.49 g/mol. Its IUPAC name is [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID139912141
Molecular FormulaC17H17F17O4S3
Molecular Weight704.49 g/mol
Exact Mass704.00
IUPAC Name[1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCC(C)C(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCSCC1
InChIInChI=1S/C17H17F17O4S3/c1-8(2)9(35)7-40(5-3-39-4-6-40)38-41(36,37)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h8H,3-7H2,1-2H3
InChIKeySKFGVBPDALNVAL-UHFFFAOYSA-N
XLogP6.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.49
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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Related Compounds

[1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139912240
[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate
CID 139912169
[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912239
[4-(2-oxohexyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912162
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
1-(1,4-dithian-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547681
1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 14292219
[1-(3-methyl-2-oxobutyl)-4-oxothian-1-yl] butane-1-sulfonate
CID 139912203
tert-butyl-methyl-(3-methyl-2-oxobutyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547692
tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate
CID 139799160
triethylsilyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22506111
[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139931299

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 139912141) is [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CC(C)C(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCSCC1.
What is the InChIKey of [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is SKFGVBPDALNVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F17O4S3/c1-8(2)9(35)7-40(5-3-39-4-6-40)38-41(36,37)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h8H,3-7H2,1-2H3.
What are the key properties of [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 704.49 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 139912141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).