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

C16H24O6S — CID 46832457

IUPAC[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)O)cc1
InChIInChI=1S/C16H24O6S/c1-11-5-7-13(8-6-11)23(18,19)20-10-15-14(9-12(2)17)21-16(3,4)22-15/h5-8,12,14-15,17H,9-10H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyXIRSOSLHKJYOJU-SNPRPXQTSA-N
MW344.43 g/mol
LogP1.99
Rot. Bonds6

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

[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 46832457) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID46832457
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)O)cc1
InChIInChI=1S/C16H24O6S/c1-11-5-7-13(8-6-11)23(18,19)20-10-15-14(9-12(2)17)21-16(3,4)22-15/h5-8,12,14-15,17H,9-10H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyXIRSOSLHKJYOJU-SNPRPXQTSA-N
XLogP1.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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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
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
(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
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 46832457) is [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2C[C@@H](C)O)cc1.
What is the InChIKey of [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XIRSOSLHKJYOJU-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H24O6S/c1-11-5-7-13(8-6-11)23(18,19)20-10-15-14(9-12(2)17)21-16(3,4)22-15/h5-8,12,14-15,17H,9-10H2,1-4H3/t12-,14+,15+/m1/s1.
What are the key properties of [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 344.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(2R)-2-hydroxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 46832457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).