6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate

C17H26O5S — CID 10641064

IUPAC6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC2(C)OCCO2)cc1
InChIInChI=1S/C17H26O5S/c1-15-7-9-16(10-8-15)23(18,19)22-12-6-4-3-5-11-17(2)20-13-14-21-17/h7-10H,3-6,11-14H2,1-2H3
InChIKeyXPMNNXLXIMOYCI-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.41
Rot. Bonds9

About 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate

6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate (PubChem CID 10641064) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
PubChem CID10641064
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Name6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCC2(C)OCCO2)cc1
InChIInChI=1S/C17H26O5S/c1-15-7-9-16(10-8-15)23(18,19)22-12-6-4-3-5-11-17(2)20-13-14-21-17/h7-10H,3-6,11-14H2,1-2H3
InChIKeyXPMNNXLXIMOYCI-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
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
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
2-Butoxyethyl tosylate
CID 81178
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate (CID 10641064) is 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCC2(C)OCCO2)cc1.
What is the InChIKey of 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate?
The InChIKey is XPMNNXLXIMOYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5S/c1-15-7-9-16(10-8-15)23(18,19)22-12-6-4-3-5-11-17(2)20-13-14-21-17/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate?
6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate has a molecular weight of 342.46 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10641064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).