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

C34H19F51O9S3 — CID 21102697

IUPAC2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
SMILESCC(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)C(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/C34H19F51O9S3/c1-9(93-96(88,89)6-3-12(37,38)15(43,44)18(49,50)21(55,56)24(61,62)27(67,68)30(73,74)33(80,81)82)10(94-97(90,91)7-4-13(39,40)16(45,46)19(51,52)22(57,58)25(63,64)28(69,70)31(75,76)34(83,84)85)8-92-95(86,87)5-2-11(35,36)14(41,42)17(47,48)20(53,54)23(59,60)26(65,66)29(71,72)32(77,78)79/h9-10H,2-8H2,1H3
InChIKeyPUHQQXCKKHHGBO-UHFFFAOYSA-N
MW1636.62 g/mol
LogP15.98
Rot. Bonds35

About 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 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)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (PubChem CID 21102697) has the molecular formula C34H19F51O9S3 and a molecular weight of 1636.62 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)butyl 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)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
PubChem CID21102697
Molecular FormulaC34H19F51O9S3
Molecular Weight1636.62 g/mol
Exact Mass1635.94
IUPAC Name2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
SMILESCC(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)C(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/C34H19F51O9S3/c1-9(93-96(88,89)6-3-12(37,38)15(43,44)18(49,50)21(55,56)24(61,62)27(67,68)30(73,74)33(80,81)82)10(94-97(90,91)7-4-13(39,40)16(45,46)19(51,52)22(57,58)25(63,64)28(69,70)31(75,76)34(83,84)85)8-92-95(86,87)5-2-11(35,36)14(41,42)17(47,48)20(53,54)23(59,60)26(65,66)29(71,72)32(77,78)79/h9-10H,2-8H2,1H3
InChIKeyPUHQQXCKKHHGBO-UHFFFAOYSA-N
XLogP15.98
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.62
LogP ≤ 515.98
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)butyl 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)butyl 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)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (CID 21102697) is 2,3-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 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)butyl 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)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate is CC(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)C(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)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The InChIKey is PUHQQXCKKHHGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F51O9S3/c1-9(93-96(88,89)6-3-12(37,38)15(43,44)18(49,50)21(55,56)24(61,62)27(67,68)30(73,74)33(80,81)82)10(94-97(90,91)7-4-13(39,40)16(45,46)19(51,52)22(57,58)25(63,64)28(69,70)31(75,76)34(83,84)85)8-92-95(86,87)5-2-11(35,36)14(41,42)17(47,48)20(53,54)23(59,60)26(65,66)29(71,72)32(77,78)79/h9-10H,2-8H2,1H3.
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)butyl 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)butyl 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 1636.62 g/mol, XLogP of 15.98, 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)butyl 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 21102697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).