methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate

C14H19FO6S — CID 141409077

IUPACmethyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate
SMILESCOC(=O)CCO[C@H](CF)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19FO6S/c1-19-14(16)7-8-20-13(9-15)10-21-22(17,18)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m1/s1
InChIKeyVZJKCYIRTDIDFE-CYBMUJFWSA-N
MW334.36 g/mol
LogP1.45
Rot. Bonds10

About methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate

methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate (PubChem CID 141409077) has the molecular formula C14H19FO6S and a molecular weight of 334.36 g/mol. Its IUPAC name is methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate
PubChem CID141409077
Molecular FormulaC14H19FO6S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Namemethyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate
SMILESCOC(=O)CCO[C@H](CF)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19FO6S/c1-19-14(16)7-8-20-13(9-15)10-21-22(17,18)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m1/s1
InChIKeyVZJKCYIRTDIDFE-CYBMUJFWSA-N
XLogP1.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.45
H-Bond Donors ≤ 50
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 methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate?
The IUPAC name of methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate (CID 141409077) is methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate.
What is the SMILES notation for methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate?
The canonical SMILES for methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate is COC(=O)CCO[C@H](CF)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate?
The InChIKey is VZJKCYIRTDIDFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19FO6S/c1-19-14(16)7-8-20-13(9-15)10-21-22(17,18)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3/t13-/m1/s1.
What are the key properties of methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate?
methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate has a molecular weight of 334.36 g/mol, XLogP of 1.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-benzylsulfonyloxy-3-fluoropropan-2-yl]oxypropanoate is sourced from PubChem (CID 141409077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).