1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid

C24H14F32O7S — CID 101241194

IUPAC1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESO=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C24H14F32O7S/c25-9(26)13(33,34)17(41,42)21(49,50)23(53,54)19(45,46)15(37,38)11(29,30)1-3-62-7(57)5-6(64(59,60)61)8(58)63-4-2-12(31,32)16(39,40)20(47,48)24(55,56)22(51,52)18(43,44)14(35,36)10(27)28/h6,9-10H,1-5H2,(H,59,60,61)
InChIKeyBNBIIJUKGSUBEJ-UHFFFAOYSA-N
MW1054.37 g/mol
LogP9.92
Rot. Bonds24

About 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 101241194) has the molecular formula C24H14F32O7S and a molecular weight of 1054.37 g/mol. Its IUPAC name is 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID101241194
Molecular FormulaC24H14F32O7S
Molecular Weight1054.37 g/mol
Exact Mass1053.99
IUPAC Name1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
SMILESO=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C24H14F32O7S/c25-9(26)13(33,34)17(41,42)21(49,50)23(53,54)19(45,46)15(37,38)11(29,30)1-3-62-7(57)5-6(64(59,60)61)8(58)63-4-2-12(31,32)16(39,40)20(47,48)24(55,56)22(51,52)18(43,44)14(35,36)10(27)28/h6,9-10H,1-5H2,(H,59,60,61)
InChIKeyBNBIIJUKGSUBEJ-UHFFFAOYSA-N
XLogP9.92
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.37
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid (CID 101241194) is 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid is O=C(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)S(=O)(=O)O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is BNBIIJUKGSUBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F32O7S/c25-9(26)13(33,34)17(41,42)21(49,50)23(53,54)19(45,46)15(37,38)11(29,30)1-3-62-7(57)5-6(64(59,60)61)8(58)63-4-2-12(31,32)16(39,40)20(47,48)24(55,56)22(51,52)18(43,44)14(35,36)10(27)28/h6,9-10H,1-5H2,(H,59,60,61).
What are the key properties of 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 1054.37 g/mol, XLogP of 9.92, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 101241194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).