[2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

C23H21F27O9S3 — CID 21103021

IUPAC[2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H21F27O9S3/c1-11(8-57-60(51,52)5-2-12(24,25)15(30,31)18(36,37)21(42,43)44,9-58-61(53,54)6-3-13(26,27)16(32,33)19(38,39)22(45,46)47)10-59-62(55,56)7-4-14(28,29)17(34,35)20(40,41)23(48,49)50/h2-10H2,1H3
InChIKeyRUWZVMYHACXPRS-UHFFFAOYSA-N
MW1050.56 g/mol
LogP8.61
Rot. Bonds24

About [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

[2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 21103021) has the molecular formula C23H21F27O9S3 and a molecular weight of 1050.56 g/mol. Its IUPAC name is [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

Molecular Properties

Compound Name[2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID21103021
Molecular FormulaC23H21F27O9S3
Molecular Weight1050.56 g/mol
Exact Mass1049.99
IUPAC Name[2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H21F27O9S3/c1-11(8-57-60(51,52)5-2-12(24,25)15(30,31)18(36,37)21(42,43)44,9-58-61(53,54)6-3-13(26,27)16(32,33)19(38,39)22(45,46)47)10-59-62(55,56)7-4-14(28,29)17(34,35)20(40,41)23(48,49)50/h2-10H2,1H3
InChIKeyRUWZVMYHACXPRS-UHFFFAOYSA-N
XLogP8.61
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.56
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The IUPAC name of [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21103021) is [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.
What is the SMILES notation for [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The canonical SMILES for [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is CC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The InChIKey is RUWZVMYHACXPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F27O9S3/c1-11(8-57-60(51,52)5-2-12(24,25)15(30,31)18(36,37)21(42,43)44,9-58-61(53,54)6-3-13(26,27)16(32,33)19(38,39)22(45,46)47)10-59-62(55,56)7-4-14(28,29)17(34,35)20(40,41)23(48,49)50/h2-10H2,1H3.
What are the key properties of [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
[2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 1050.56 g/mol, XLogP of 8.61, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 21103021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).