methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate

C7H3F11O4S — CID 87154403

IUPACmethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate
SMILESCOS(=O)(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C7H3F11O4S/c1-21-23(19,20)22-7(18)5(14,15)3(10,11)2(8,9)4(12,13)6(7,16)17/h1H3
InChIKeyKVKRVNLHVYXHMQ-UHFFFAOYSA-N
MW392.14 g/mol
LogP2.75
Rot. Bonds3

About methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate

methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate (PubChem CID 87154403) has the molecular formula C7H3F11O4S and a molecular weight of 392.14 g/mol. Its IUPAC name is methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate.

Molecular Properties

Compound Namemethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate
PubChem CID87154403
Molecular FormulaC7H3F11O4S
Molecular Weight392.14 g/mol
Exact Mass391.96
IUPAC Namemethyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate
SMILESCOS(=O)(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C7H3F11O4S/c1-21-23(19,20)22-7(18)5(14,15)3(10,11)2(8,9)4(12,13)6(7,16)17/h1H3
InChIKeyKVKRVNLHVYXHMQ-UHFFFAOYSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate?
The IUPAC name of methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate (CID 87154403) is methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate.
What is the SMILES notation for methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate?
The canonical SMILES for methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate is COS(=O)(=O)OC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate?
The InChIKey is KVKRVNLHVYXHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F11O4S/c1-21-23(19,20)22-7(18)5(14,15)3(10,11)2(8,9)4(12,13)6(7,16)17/h1H3.
What are the key properties of methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate?
methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate has a molecular weight of 392.14 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate is sourced from PubChem (CID 87154403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).