2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate

C7H4F12O4S — CID 12650403

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H4F12O4S/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-23-24(20,21)22/h2H,1H2,(H,20,21,22)
InChIKeyBCOMMBXZYSJWBI-UHFFFAOYSA-N
MW412.15 g/mol
LogP3.25
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate (PubChem CID 12650403) has the molecular formula C7H4F12O4S and a molecular weight of 412.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate
PubChem CID12650403
Molecular FormulaC7H4F12O4S
Molecular Weight412.15 g/mol
Exact Mass411.96
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C7H4F12O4S/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-23-24(20,21)22/h2H,1H2,(H,20,21,22)
InChIKeyBCOMMBXZYSJWBI-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 53.25
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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate with MolForge

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Related Compounds

8:2 FTOH-Sulfate
CID 15936172
mHPFSO4 n=3
CID 139594893
2,2,3,3,4,4,5,5-Octafluoropentylsulfate
CID 11525234
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl hydrogen sulfate
CID 91350838
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
Sodium 2,2,3,3,4,4,5,5,6,6,7,7adodecafluoroheptyl sulfate
CID 101089828
10:2 Fluorotelomer sulfate
CID 22639323
4,4,5,5,5-Pentafluoropentyl hydrogen sulfate
CID 86233917
12:2 Fluorotelomer sulfate
CID 138395092
C10H12O4SF10
CID 163324516

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate (CID 12650403) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate is O=S(=O)(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate?
The InChIKey is BCOMMBXZYSJWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F12O4S/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-23-24(20,21)22/h2H,1H2,(H,20,21,22).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate has a molecular weight of 412.15 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl hydrogen sulfate is sourced from PubChem (CID 12650403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).