1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid

C16H14F20O4S — CID 15099042

IUPAC1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H14F20O4S/c1-2-3-4-5-6-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)40-15(33,34)16(35,36)41(37,38)39/h2-6H2,1H3,(H,37,38,39)
InChIKeyMDDPYZZNCYCZDU-UHFFFAOYSA-N
MW682.31 g/mol
LogP8.09
Rot. Bonds16

About 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid (PubChem CID 15099042) has the molecular formula C16H14F20O4S and a molecular weight of 682.31 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid
PubChem CID15099042
Molecular FormulaC16H14F20O4S
Molecular Weight682.31 g/mol
Exact Mass682.03
IUPAC Name1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H14F20O4S/c1-2-3-4-5-6-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)40-15(33,34)16(35,36)41(37,38)39/h2-6H2,1H3,(H,37,38,39)
InChIKeyMDDPYZZNCYCZDU-UHFFFAOYSA-N
XLogP8.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.31
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid (CID 15099042) is 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid is CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid?
The InChIKey is MDDPYZZNCYCZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F20O4S/c1-2-3-4-5-6-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)40-15(33,34)16(35,36)41(37,38)39/h2-6H2,1H3,(H,37,38,39).
What are the key properties of 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid has a molecular weight of 682.31 g/mol, XLogP of 8.09, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid is sourced from PubChem (CID 15099042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).