2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid

C13H20F2O7S — CID 58091873

IUPAC2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
SMILESO=C(CCCOC(=O)C1CCCCC1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H20F2O7S/c14-13(15,23(18,19)20)9-22-11(16)7-4-8-21-12(17)10-5-2-1-3-6-10/h10H,1-9H2,(H,18,19,20)
InChIKeyNXBKICFLFXOSBR-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.91
Rot. Bonds8

About 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid

2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid (PubChem CID 58091873) has the molecular formula C13H20F2O7S and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
PubChem CID58091873
Molecular FormulaC13H20F2O7S
Molecular Weight358.36 g/mol
Exact Mass358.09
IUPAC Name2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
SMILESO=C(CCCOC(=O)C1CCCCC1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C13H20F2O7S/c14-13(15,23(18,19)20)9-22-11(16)7-4-8-21-12(17)10-5-2-1-3-6-10/h10H,1-9H2,(H,18,19,20)
InChIKeyNXBKICFLFXOSBR-UHFFFAOYSA-N
XLogP1.91
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
3-bromopropyl cyclopentanecarboxylate
CID 10776091
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 176875263
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid (CID 58091873) is 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid is O=C(CCCOC(=O)C1CCCCC1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is NXBKICFLFXOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O7S/c14-13(15,23(18,19)20)9-22-11(16)7-4-8-21-12(17)10-5-2-1-3-6-10/h10H,1-9H2,(H,18,19,20).
What are the key properties of 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid?
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 358.36 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58091873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).