cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate

C9H16O5S — CID 142666213

IUPACcyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate
SMILESCC1(C)OC(S(=O)(=O)OC2CCCC2)O1
InChIInChI=1S/C9H16O5S/c1-9(2)12-8(13-9)15(10,11)14-7-5-3-4-6-7/h7-8H,3-6H2,1-2H3
InChIKeyHHYJNDTVNXRSQK-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.34
Rot. Bonds3

About cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate

cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate (PubChem CID 142666213) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate.

Molecular Properties

Compound Namecyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate
PubChem CID142666213
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namecyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate
SMILESCC1(C)OC(S(=O)(=O)OC2CCCC2)O1
InChIInChI=1S/C9H16O5S/c1-9(2)12-8(13-9)15(10,11)14-7-5-3-4-6-7/h7-8H,3-6H2,1-2H3
InChIKeyHHYJNDTVNXRSQK-UHFFFAOYSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 87280468
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CID 73094971
cyclohexyloxysulfonyl(methylsulfonyl)azanide
CID 140797860
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
cyclopentyl 2,2-dimethylpropane-1-sulfonate
CID 174663479
magnesium;cyclohexyl sulfamate;dihydrate
CID 20975864
dicyclobutyl methanedisulfonate
CID 89440421
cyclopentyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 170902556
cyclohexyl propoxymethanesulfonate
CID 155066558
propan-2-yl cyclopentanesulfonate
CID 22436828
2-cyclohexyloxy-2-methyloxirane
CID 89006811

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate?
The IUPAC name of cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate (CID 142666213) is cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate.
What is the SMILES notation for cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate?
The canonical SMILES for cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate is CC1(C)OC(S(=O)(=O)OC2CCCC2)O1.
What is the InChIKey of cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate?
The InChIKey is HHYJNDTVNXRSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-9(2)12-8(13-9)15(10,11)14-7-5-3-4-6-7/h7-8H,3-6H2,1-2H3.
What are the key properties of cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate?
cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate has a molecular weight of 236.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4,4-dimethyl-1,3-dioxetane-2-sulfonate is sourced from PubChem (CID 142666213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).