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

C36H23F51O9S3 — CID 21103031

IUPAC2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
SMILESCCC(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)(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)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
InChIInChI=1S/C36H23F51O9S3/c1-2-12(9-94-97(88,89)6-3-13(37,38)16(43,44)19(49,50)22(55,56)25(61,62)28(67,68)31(73,74)34(79,80)81,10-95-98(90,91)7-4-14(39,40)17(45,46)20(51,52)23(57,58)26(63,64)29(69,70)32(75,76)35(82,83)84)11-96-99(92,93)8-5-15(41,42)18(47,48)21(53,54)24(59,60)27(65,66)30(71,72)33(77,78)36(85,86)87/h2-11H2,1H3
InChIKeyRCPJRJYYCOYUKD-UHFFFAOYSA-N
MW1664.67 g/mol
LogP16.62
Rot. Bonds37

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

2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (PubChem CID 21103031) has the molecular formula C36H23F51O9S3 and a molecular weight of 1664.67 g/mol. Its IUPAC name is 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate.

Molecular Properties

Compound Name2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
PubChem CID21103031
Molecular FormulaC36H23F51O9S3
Molecular Weight1664.67 g/mol
Exact Mass1663.97
IUPAC Name2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
SMILESCCC(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)(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)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
InChIInChI=1S/C36H23F51O9S3/c1-2-12(9-94-97(88,89)6-3-13(37,38)16(43,44)19(49,50)22(55,56)25(61,62)28(67,68)31(73,74)34(79,80)81,10-95-98(90,91)7-4-14(39,40)17(45,46)20(51,52)23(57,58)26(63,64)29(69,70)32(75,76)35(82,83)84)11-96-99(92,93)8-5-15(41,42)18(47,48)21(53,54)24(59,60)27(65,66)30(71,72)33(77,78)36(85,86)87/h2-11H2,1H3
InChIKeyRCPJRJYYCOYUKD-UHFFFAOYSA-N
XLogP16.62
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001664.67
LogP ≤ 516.62
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 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)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 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)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 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (CID 21103031) is 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)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 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)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 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate is CCC(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)(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)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.
What is the InChIKey of 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The InChIKey is RCPJRJYYCOYUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23F51O9S3/c1-2-12(9-94-97(88,89)6-3-13(37,38)16(43,44)19(49,50)22(55,56)25(61,62)28(67,68)31(73,74)34(79,80)81,10-95-98(90,91)7-4-14(39,40)17(45,46)20(51,52)23(57,58)26(63,64)29(69,70)32(75,76)35(82,83)84)11-96-99(92,93)8-5-15(41,42)18(47,48)21(53,54)24(59,60)27(65,66)30(71,72)33(77,78)36(85,86)87/h2-11H2,1H3.
What are the key properties of 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)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 1664.67 g/mol, XLogP of 16.62, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)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 21103031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).