sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride

C9H15F2NaO5S — CID 173100504

IUPACsodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1.[H-].[Na+]
InChIInChI=1S/C9H14F2O5S.Na.H/c10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;;/h7H,1-6H2,(H,13,14,15);;/q;+1;-1
InChIKeyCAMCLUFDVZFYPX-UHFFFAOYSA-N
MW296.27 g/mol
LogP-1.29
Rot. Bonds4

About sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride

sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride (PubChem CID 173100504) has the molecular formula C9H15F2NaO5S and a molecular weight of 296.27 g/mol. Its IUPAC name is sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
PubChem CID173100504
Molecular FormulaC9H15F2NaO5S
Molecular Weight296.27 g/mol
Exact Mass296.05
IUPAC Namesodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1.[H-].[Na+]
InChIInChI=1S/C9H14F2O5S.Na.H/c10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;;/h7H,1-6H2,(H,13,14,15);;/q;+1;-1
InChIKeyCAMCLUFDVZFYPX-UHFFFAOYSA-N
XLogP-1.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
sodium;bis(1-benzhydryl-4-methylbenzene);2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;trifluoromethanesulfonate
CID 158747778
1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 58372235
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
CID 58571453
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
2-[2-(cyclooctanecarbonyloxy)-5-oxo-4-propan-2-yl-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 153488149
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732

Frequently Asked Questions

What is the IUPAC name of sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride?
The IUPAC name of sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride (CID 173100504) is sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride.
What is the SMILES notation for sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride?
The canonical SMILES for sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride is O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1.[H-].[Na+].
What is the InChIKey of sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride?
The InChIKey is CAMCLUFDVZFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O5S.Na.H/c10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;;/h7H,1-6H2,(H,13,14,15);;/q;+1;-1.
What are the key properties of sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride?
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride has a molecular weight of 296.27 g/mol, XLogP of -1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride is sourced from PubChem (CID 173100504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).