[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate

C13H24O5S — CID 89253347

IUPAC[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate
SMILESCCCCC1(S(=O)(=O)OC[C@H]2COC(C)(C)O2)CC1
InChIInChI=1S/C13H24O5S/c1-4-5-6-13(7-8-13)19(14,15)17-10-11-9-16-12(2,3)18-11/h11H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyOEXBWIHIBSMCCG-LLVKDONJSA-N
MW292.40 g/mol
LogP2.21
Rot. Bonds7

About [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate

[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate (PubChem CID 89253347) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate.

Molecular Properties

Compound Name[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate
PubChem CID89253347
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate
SMILESCCCCC1(S(=O)(=O)OC[C@H]2COC(C)(C)O2)CC1
InChIInChI=1S/C13H24O5S/c1-4-5-6-13(7-8-13)19(14,15)17-10-11-9-16-12(2,3)18-11/h11H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyOEXBWIHIBSMCCG-LLVKDONJSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.21
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

(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methyl hydrogen sulfate
CID 101039076
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 160799627
(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
CID 166695399
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157243709
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclopropane-1-sulfonyl bromide
CID 89253259
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid
CID 71616121
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944

Frequently Asked Questions

What is the IUPAC name of [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate?
The IUPAC name of [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate (CID 89253347) is [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate.
What is the SMILES notation for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate?
The canonical SMILES for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate is CCCCC1(S(=O)(=O)OC[C@H]2COC(C)(C)O2)CC1.
What is the InChIKey of [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate?
The InChIKey is OEXBWIHIBSMCCG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O5S/c1-4-5-6-13(7-8-13)19(14,15)17-10-11-9-16-12(2,3)18-11/h11H,4-10H2,1-3H3/t11-/m1/s1.
What are the key properties of [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate?
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate has a molecular weight of 292.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 1-butylcyclopropane-1-sulfonate is sourced from PubChem (CID 89253347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).