2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate

C33H17F51O9S3 — CID 21102711

IUPAC2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H17F51O9S3/c34-10(35,13(40,41)16(46,47)19(52,53)22(58,59)25(64,65)28(70,71)31(76,77)78)1-4-94(85,86)91-7-9(93-96(89,90)6-3-12(38,39)15(44,45)18(50,51)21(56,57)24(62,63)27(68,69)30(74,75)33(82,83)84)8-92-95(87,88)5-2-11(36,37)14(42,43)17(48,49)20(54,55)23(60,61)26(66,67)29(72,73)32(79,80)81/h9H,1-8H2
InChIKeyYWFCTXDUMKGUEJ-UHFFFAOYSA-N
MW1622.59 g/mol
LogP15.59
Rot. Bonds35

About 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate

2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (PubChem CID 21102711) has the molecular formula C33H17F51O9S3 and a molecular weight of 1622.59 g/mol. Its IUPAC name is 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate.

Molecular Properties

Compound Name2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
PubChem CID21102711
Molecular FormulaC33H17F51O9S3
Molecular Weight1622.59 g/mol
Exact Mass1621.92
IUPAC Name2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H17F51O9S3/c34-10(35,13(40,41)16(46,47)19(52,53)22(58,59)25(64,65)28(70,71)31(76,77)78)1-4-94(85,86)91-7-9(93-96(89,90)6-3-12(38,39)15(44,45)18(50,51)21(56,57)24(62,63)27(68,69)30(74,75)33(82,83)84)8-92-95(87,88)5-2-11(36,37)14(42,43)17(48,49)20(54,55)23(60,61)26(66,67)29(72,73)32(79,80)81/h9H,1-8H2
InChIKeyYWFCTXDUMKGUEJ-UHFFFAOYSA-N
XLogP15.59
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001622.59
LogP ≤ 515.59
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 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The IUPAC name of 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (CID 21102711) is 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate.
What is the SMILES notation for 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The canonical SMILES for 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The InChIKey is YWFCTXDUMKGUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17F51O9S3/c34-10(35,13(40,41)16(46,47)19(52,53)22(58,59)25(64,65)28(70,71)31(76,77)78)1-4-94(85,86)91-7-9(93-96(89,90)6-3-12(38,39)15(44,45)18(50,51)21(56,57)24(62,63)27(68,69)30(74,75)33(82,83)84)8-92-95(87,88)5-2-11(36,37)14(42,43)17(48,49)20(54,55)23(60,61)26(66,67)29(72,73)32(79,80)81/h9H,1-8H2.
What are the key properties of 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate has a molecular weight of 1622.59 g/mol, XLogP of 15.59, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate is sourced from PubChem (CID 21102711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).