(2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

C16H24O5S — CID 21195369

IUPAC(2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
SMILESCCCC1OC(C)(C)OC1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O5S/c1-5-6-14-15(21-16(3,4)20-14)11-19-22(17,18)13-9-7-12(2)8-10-13/h7-10,14-15H,5-6,11H2,1-4H3
InChIKeyNRZJRDHFHQPARX-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.02
Rot. Bonds6

About (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

(2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 21195369) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID21195369
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name(2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
SMILESCCCC1OC(C)(C)OC1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O5S/c1-5-6-14-15(21-16(3,4)20-14)11-19-22(17,18)13-9-7-12(2)8-10-13/h7-10,14-15H,5-6,11H2,1-4H3
InChIKeyNRZJRDHFHQPARX-UHFFFAOYSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.02
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

Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
2-Ethoxyethyl 4-methylbenzene-1-sulfonate
CID 4125390
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
Glycidyl tosylate
CID 160868
(-)-1,4-di-O-Tosyl-2,3-O-isopropylidene-L-threitol
CID 275953
2-Butoxyethyl tosylate
CID 81178

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate (CID 21195369) is (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate is CCCC1OC(C)(C)OC1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is NRZJRDHFHQPARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-5-6-14-15(21-16(3,4)20-14)11-19-22(17,18)13-9-7-12(2)8-10-13/h7-10,14-15H,5-6,11H2,1-4H3.
What are the key properties of (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate?
(2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 328.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 21195369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).