[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate

C11H18FO6S- — CID 58870541

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate
SMILESCC(F)(SOO[O-])C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C11H19FO6S/c1-11(12,19-18-17-15)10(14)16-7-9-4-2-8(6-13)3-5-9/h8-9,13,15H,2-7H2,1H3/p-1
InChIKeyXXLJXYSVIIQRFG-UHFFFAOYSA-M
MW297.32 g/mol
LogP0.89
Rot. Bonds7

About [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate

[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate (PubChem CID 58870541) has the molecular formula C11H18FO6S- and a molecular weight of 297.32 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate
PubChem CID58870541
Molecular FormulaC11H18FO6S-
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate
SMILESCC(F)(SOO[O-])C(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C11H19FO6S/c1-11(12,19-18-17-15)10(14)16-7-9-4-2-8(6-13)3-5-9/h8-9,13,15H,2-7H2,1H3/p-1
InChIKeyXXLJXYSVIIQRFG-UHFFFAOYSA-M
XLogP0.89
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
ethane;2-hydroxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;tris(triphenylsulfanium)
CID 158336630
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
cyclopropylmethyl 3-amino-2,2-dimethylpropanoate
CID 115428189
(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylbutanoate;(2-oxocyclohexyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 90751539
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 59616175
[4-(hydroxymethyl)cyclohexyl]methyl 2-oxoacetate
CID 118444005
cyclopentylmethyl 2-amino-2-methylpropanoate
CID 66321792
[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615200
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89322155

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate (CID 58870541) is [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate is CC(F)(SOO[O-])C(=O)OCC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate?
The InChIKey is XXLJXYSVIIQRFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19FO6S/c1-11(12,19-18-17-15)10(14)16-7-9-4-2-8(6-13)3-5-9/h8-9,13,15H,2-7H2,1H3/p-1.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate?
[4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate has a molecular weight of 297.32 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 2-fluoro-2-oxidoperoxysulfanylpropanoate is sourced from PubChem (CID 58870541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).