3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate

C8H5F13O4S — CID 91350838

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O4S/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
InChIKeyBGJBRLCWYHDOSY-UHFFFAOYSA-N
MW444.17 g/mol
LogP3.93
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate (PubChem CID 91350838) has the molecular formula C8H5F13O4S and a molecular weight of 444.17 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate
PubChem CID91350838
Molecular FormulaC8H5F13O4S
Molecular Weight444.17 g/mol
Exact Mass443.97
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate
SMILESO=S(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O4S/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
InChIKeyBGJBRLCWYHDOSY-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.17
LogP ≤ 53.93
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'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8:2 FTOH-Sulfate
CID 15936172
mHPFSO4 n=3
CID 139594893
4:2 Fluorotelomer alcohol sulfate
CID 162396679
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
CID 71750813
1h,1h,2h,2h-perfluorotetradecanol sulfate ammonium salt
CID 138395091
Ammonium 2-(perfluorodecanyl)ethylsulfate (1:1)
CID 138395093
1h,1h,2h,2h-perfluorodecanol sulfate ammonium salt
CID 138395094
1h,1h,2h,2h-perfluorooctanol sulfate ammonium salt
CID 138395095
10:2 Fluorotelomer sulfate
CID 22639323
12:2 Fluorotelomer sulfate
CID 138395092
1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-, 1-(hydrogen sulfate)
CID 12650403

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate (CID 91350838) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate is O=S(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate?
The InChIKey is BGJBRLCWYHDOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O4S/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate has a molecular weight of 444.17 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate is sourced from PubChem (CID 91350838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).