1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid

C14H23F3O5S — CID 166590295

IUPAC1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
SMILESCC1CCC(C)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C14H23F3O5S/c1-9-5-7-13(4,12(9,2)3)11(18)22-8-6-10(15)14(16,17)23(19,20)21/h9-10H,5-8H2,1-4H3,(H,19,20,21)
InChIKeyMUMIVRCHIXDFQS-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.20
Rot. Bonds6

About 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid

1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid (PubChem CID 166590295) has the molecular formula C14H23F3O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
PubChem CID166590295
Molecular FormulaC14H23F3O5S
Molecular Weight360.39 g/mol
Exact Mass360.12
IUPAC Name1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid
SMILESCC1CCC(C)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C14H23F3O5S/c1-9-5-7-13(4,12(9,2)3)11(18)22-8-6-10(15)14(16,17)23(19,20)21/h9-10H,5-8H2,1-4H3,(H,19,20,21)
InChIKeyMUMIVRCHIXDFQS-UHFFFAOYSA-N
XLogP3.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid 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

cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 138980889
2-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 57872256
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58372344
3-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422478
1,1,2-Trifluoro-3-(tricyclo[5.3.1.03,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
CID 88903302
2-[(3-Tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88910505
1,1-Difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid
CID 89338008
1,1,2,2-Tetrafluoro-6-(1,2,3,4,5-pentamethylcyclopentanecarbonyl)oxyhexane-1-sulfonic acid
CID 89393659
1,1-Difluoro-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethanesulfonic acid
CID 89404275
4-[4,4-Dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxy-1,1,2-trifluorobutane-2-sulfonic acid
CID 89412914
2-(2-Tert-butyl-2,4,4-trimethylhexanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89832924
3-[2,4-Bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoro-3-methylbutane-1-sulfonic acid
CID 89883810

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid (CID 166590295) is 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid is CC1CCC(C)(C(=O)OCCC(F)C(F)(F)S(=O)(=O)O)C1(C)C.
What is the InChIKey of 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid?
The InChIKey is MUMIVRCHIXDFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O5S/c1-9-5-7-13(4,12(9,2)3)11(18)22-8-6-10(15)14(16,17)23(19,20)21/h9-10H,5-8H2,1-4H3,(H,19,20,21).
What are the key properties of 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid?
1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid has a molecular weight of 360.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(1,2,2,3-tetramethylcyclopentanecarbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 166590295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).