[(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C17H26O5S — CID 134832694

IUPAC[(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2CC(C)C)cc1
InChIInChI=1S/C17H26O5S/c1-12(2)10-15-16(22-17(4,5)21-15)11-20-23(18,19)14-8-6-13(3)7-9-14/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16-/m0/s1
InChIKeyBKBSQFOJJZFFCJ-HOTGVXAUSA-N
MW342.46 g/mol
LogP3.27
Rot. Bonds6

About [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134832694) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID134832694
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Name[(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2CC(C)C)cc1
InChIInChI=1S/C17H26O5S/c1-12(2)10-15-16(22-17(4,5)21-15)11-20-23(18,19)14-8-6-13(3)7-9-14/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16-/m0/s1
InChIKeyBKBSQFOJJZFFCJ-HOTGVXAUSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.27
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

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
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
(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
(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840
2-Methoxybutyl P-toluenesulfonate
CID 5240407
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 134832694) is [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2CC(C)C)cc1.
What is the InChIKey of [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BKBSQFOJJZFFCJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26O5S/c1-12(2)10-15-16(22-17(4,5)21-15)11-20-23(18,19)14-8-6-13(3)7-9-14/h6-9,12,15-16H,10-11H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 342.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134832694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).