2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate

C10H8F14O4S — CID 130409244

IUPAC2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate
SMILESCC(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)O
InChIInChI=1S/C10H8F14O4S/c1-3(11)6(15,16)4(12)7(17,18)9(21,22)10(23,24)8(19,20)5(13,14)2-28-29(25,26)27/h3-4H,2H2,1H3,(H,25,26,27)
InChIKeyCKYCGMYDOXWDPF-UHFFFAOYSA-N
MW490.21 g/mol
LogP4.31
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate

2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate (PubChem CID 130409244) has the molecular formula C10H8F14O4S and a molecular weight of 490.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate
PubChem CID130409244
Molecular FormulaC10H8F14O4S
Molecular Weight490.21 g/mol
Exact Mass489.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate
SMILESCC(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)O
InChIInChI=1S/C10H8F14O4S/c1-3(11)6(15,16)4(12)7(17,18)9(21,22)10(23,24)8(19,20)5(13,14)2-28-29(25,26)27/h3-4H,2H2,1H3,(H,25,26,27)
InChIKeyCKYCGMYDOXWDPF-UHFFFAOYSA-N
XLogP4.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate (CID 130409244) is 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate is CC(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate?
The InChIKey is CKYCGMYDOXWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F14O4S/c1-3(11)6(15,16)4(12)7(17,18)9(21,22)10(23,24)8(19,20)5(13,14)2-28-29(25,26)27/h3-4H,2H2,1H3,(H,25,26,27).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate?
2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate has a molecular weight of 490.21 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,8,8,9-tetradecafluorodecyl hydrogen sulfate is sourced from PubChem (CID 130409244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).