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

C14H19FO5S — CID 59552633

IUPAC[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2CF)cc1
InChIInChI=1S/C14H19FO5S/c1-10-4-6-11(7-5-10)21(16,17)18-9-13-12(8-15)19-14(2,3)20-13/h4-7,12-13H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyCZZWVQRXQNFWLG-STQMWFEESA-N
MW318.37 g/mol
LogP2.19
Rot. Bonds5

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

[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59552633) has the molecular formula C14H19FO5S and a molecular weight of 318.37 g/mol. Its IUPAC name is [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID59552633
Molecular FormulaC14H19FO5S
Molecular Weight318.37 g/mol
Exact Mass318.09
IUPAC Name[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2CF)cc1
InChIInChI=1S/C14H19FO5S/c1-10-4-6-11(7-5-10)21(16,17)18-9-13-12(8-15)19-14(2,3)20-13/h4-7,12-13H,8-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyCZZWVQRXQNFWLG-STQMWFEESA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 59552633) is [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5R)-5-(fluoromethyl)-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]2CF)cc1.
What is the InChIKey of [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CZZWVQRXQNFWLG-STQMWFEESA-N. The full InChI is InChI=1S/C14H19FO5S/c1-10-4-6-11(7-5-10)21(16,17)18-9-13-12(8-15)19-14(2,3)20-13/h4-7,12-13H,8-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 318.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59552633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).