1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid

C14H22F4O4S — CID 89062353

IUPAC1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid
SMILESCCC(CC1C2CC(O)C(C2)C1C)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F4O4S/c1-3-9(13(15,16)14(17,18)23(20,21)22)6-10-7(2)11-4-8(10)5-12(11)19/h7-12,19H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyNSGDVPCQRYAVFW-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.17
Rot. Bonds6

About 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid

1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid (PubChem CID 89062353) has the molecular formula C14H22F4O4S and a molecular weight of 362.39 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid
PubChem CID89062353
Molecular FormulaC14H22F4O4S
Molecular Weight362.39 g/mol
Exact Mass362.12
IUPAC Name1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid
SMILESCCC(CC1C2CC(O)C(C2)C1C)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F4O4S/c1-3-9(13(15,16)14(17,18)23(20,21)22)6-10-7(2)11-4-8(10)5-12(11)19/h7-12,19H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyNSGDVPCQRYAVFW-UHFFFAOYSA-N
XLogP3.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
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 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58021708
5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 58021743
[5-(1,1,2,2-Tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 58435996
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 58445652
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonic acid
CID 58445653
2-(5-Acetyloxy-2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58445671
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445676
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445677
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonate
CID 58445710
1,1,1,3,3,3-Hexafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)propane-2-sulfonic acid
CID 58445711
1,1,2,2-Tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonic acid
CID 58445761
1,1,2,2-Tetrafluoro-2-(5-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 58445775

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid (CID 89062353) is 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid is CCC(CC1C2CC(O)C(C2)C1C)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid?
The InChIKey is NSGDVPCQRYAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4O4S/c1-3-9(13(15,16)14(17,18)23(20,21)22)6-10-7(2)11-4-8(10)5-12(11)19/h7-12,19H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid?
1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid has a molecular weight of 362.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-3-[(5-hydroxy-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentane-1-sulfonic acid is sourced from PubChem (CID 89062353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).