1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate

C9F18O3S — CID 87672927

IUPAC1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate
SMILESO=S(=O)(OC(F)(F)C(F)(F)F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9F18O3S/c10-1(9(26,27)31(28,29)30-8(24,25)7(21,22)23)2(11,12)4(15,16)6(19,20)5(17,18)3(1,13)14
InChIKeyPNXIMESVIFUERC-UHFFFAOYSA-N
MW530.13 g/mol
LogP4.98
Rot. Bonds4

About 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate

1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate (PubChem CID 87672927) has the molecular formula C9F18O3S and a molecular weight of 530.13 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate
PubChem CID87672927
Molecular FormulaC9F18O3S
Molecular Weight530.13 g/mol
Exact Mass529.93
IUPAC Name1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate
SMILESO=S(=O)(OC(F)(F)C(F)(F)F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9F18O3S/c10-1(9(26,27)31(28,29)30-8(24,25)7(21,22)23)2(11,12)4(15,16)6(19,20)5(17,18)3(1,13)14
InChIKeyPNXIMESVIFUERC-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.13
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate (CID 87672927) is 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate is O=S(=O)(OC(F)(F)C(F)(F)F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate?
The InChIKey is PNXIMESVIFUERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18O3S/c10-1(9(26,27)31(28,29)30-8(24,25)7(21,22)23)2(11,12)4(15,16)6(19,20)5(17,18)3(1,13)14.
What are the key properties of 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate?
1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate has a molecular weight of 530.13 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl difluoro-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methanesulfonate is sourced from PubChem (CID 87672927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).