methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate

C15H20O7S — CID 10315461

IUPACmethyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate
SMILESCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H20O7S/c1-10-5-7-11(8-6-10)23(17,18)22-13(14(16)19-4)12-9-20-15(2,3)21-12/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyRNMUZZCMZKBHTQ-QWHCGFSZSA-N
MW344.39 g/mol
LogP1.39
Rot. Bonds5

About methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate

methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 10315461) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID10315461
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Namemethyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate
SMILESCOC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H20O7S/c1-10-5-7-11(8-6-10)23(17,18)22-13(14(16)19-4)12-9-20-15(2,3)21-12/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyRNMUZZCMZKBHTQ-QWHCGFSZSA-N
XLogP1.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate (CID 10315461) is methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate is COC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is RNMUZZCMZKBHTQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20O7S/c1-10-5-7-11(8-6-10)23(17,18)22-13(14(16)19-4)12-9-20-15(2,3)21-12/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate?
methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 344.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 10315461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).