2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

C12HClF24O4S — CID 122392557

IUPAC2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12HClF24O4S/c13-9(30,31)7(26,27)5(22,23)3(18,19)1(14,15)2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)41-11(34,35)12(36,37)42(38,39)40/h(H,38,39,40)
InChIKeyLSKXVJXKXSXRPS-UHFFFAOYSA-N
MW732.61 g/mol
LogP7.58
Rot. Bonds13

About 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid

2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 122392557) has the molecular formula C12HClF24O4S and a molecular weight of 732.61 g/mol. Its IUPAC name is 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID122392557
Molecular FormulaC12HClF24O4S
Molecular Weight732.61 g/mol
Exact Mass731.89
IUPAC Name2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12HClF24O4S/c13-9(30,31)7(26,27)5(22,23)3(18,19)1(14,15)2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)41-11(34,35)12(36,37)42(38,39)40/h(H,38,39,40)
InChIKeyLSKXVJXKXSXRPS-UHFFFAOYSA-N
XLogP7.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.61
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 122392557) is 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is LSKXVJXKXSXRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HClF24O4S/c13-9(30,31)7(26,27)5(22,23)3(18,19)1(14,15)2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)41-11(34,35)12(36,37)42(38,39)40/h(H,38,39,40).
What are the key properties of 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 732.61 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 122392557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).