[3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate

C36H15F51O9S3 — CID 21102717

IUPAC[3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 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)Oc1ccc(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(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)c1
InChIInChI=1S/C36H15F51O9S3/c37-13(38,16(43,44)19(49,50)22(55,56)25(61,62)28(67,68)31(73,74)34(79,80)81)3-6-97(88,89)94-10-1-2-11(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)12(9-10)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/h1-2,9H,3-8H2
InChIKeyZALOXCOIXSRKIT-UHFFFAOYSA-N
MW1656.61 g/mol
LogP17.01
Rot. Bonds33

About [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate

[3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (PubChem CID 21102717) has the molecular formula C36H15F51O9S3 and a molecular weight of 1656.61 g/mol. Its IUPAC name is [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate.

Molecular Properties

Compound Name[3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
PubChem CID21102717
Molecular FormulaC36H15F51O9S3
Molecular Weight1656.61 g/mol
Exact Mass1655.91
IUPAC Name[3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 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)Oc1ccc(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(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)c1
InChIInChI=1S/C36H15F51O9S3/c37-13(38,16(43,44)19(49,50)22(55,56)25(61,62)28(67,68)31(73,74)34(79,80)81)3-6-97(88,89)94-10-1-2-11(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)12(9-10)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/h1-2,9H,3-8H2
InChIKeyZALOXCOIXSRKIT-UHFFFAOYSA-N
XLogP17.01
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001656.61
LogP ≤ 517.01
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 [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 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 [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The IUPAC name of [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate (CID 21102717) is [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 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 [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The canonical SMILES for [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 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)Oc1ccc(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(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)c1.
What is the InChIKey of [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
The InChIKey is ZALOXCOIXSRKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H15F51O9S3/c37-13(38,16(43,44)19(49,50)22(55,56)25(61,62)28(67,68)31(73,74)34(79,80)81)3-6-97(88,89)94-10-1-2-11(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)12(9-10)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/h1-2,9H,3-8H2.
What are the key properties of [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate?
[3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 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 1656.61 g/mol, XLogP of 17.01, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)phenyl] 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 21102717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).