ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate

C9H18O6S — CID 175033568

IUPACethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate
SMILESCCOS(=O)(=O)C[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C9H18O6S/c1-4-13-16(11,12)6-8-7(5-10)14-9(2,3)15-8/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyWMRLUISGCLZVKN-JGVFFNPUSA-N
MW254.30 g/mol
LogP-0.13
Rot. Bonds5

About ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate

ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate (PubChem CID 175033568) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate.

Molecular Properties

Compound Nameethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate
PubChem CID175033568
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Nameethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate
SMILESCCOS(=O)(=O)C[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C9H18O6S/c1-4-13-16(11,12)6-8-7(5-10)14-9(2,3)15-8/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyWMRLUISGCLZVKN-JGVFFNPUSA-N
XLogP-0.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate?
The IUPAC name of ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate (CID 175033568) is ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate.
What is the SMILES notation for ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate?
The canonical SMILES for ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate is CCOS(=O)(=O)C[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate?
The InChIKey is WMRLUISGCLZVKN-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18O6S/c1-4-13-16(11,12)6-8-7(5-10)14-9(2,3)15-8/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate?
ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate has a molecular weight of 254.30 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate is sourced from PubChem (CID 175033568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).