methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

C15H18FNO6S — CID 53382585

IUPACmethyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C15H18FNO6S/c1-22-15(19)8-11-5-6-13(14(9-18)23-11)17-24(20,21)12-4-2-3-10(16)7-12/h2-7,11,13-14,17-18H,8-9H2,1H3/t11-,13-,14+/m0/s1
InChIKeyLHBIZXVHMUYVAX-FPMFFAJLSA-N
MW359.38 g/mol
LogP0.35
Rot. Bonds6

About methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382585) has the molecular formula C15H18FNO6S and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382585
Molecular FormulaC15H18FNO6S
Molecular Weight359.38 g/mol
Exact Mass359.08
IUPAC Namemethyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C15H18FNO6S/c1-22-15(19)8-11-5-6-13(14(9-18)23-11)17-24(20,21)12-4-2-3-10(16)7-12/h2-7,11,13-14,17-18H,8-9H2,1H3/t11-,13-,14+/m0/s1
InChIKeyLHBIZXVHMUYVAX-FPMFFAJLSA-N
XLogP0.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382585) is methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is LHBIZXVHMUYVAX-FPMFFAJLSA-N. The full InChI is InChI=1S/C15H18FNO6S/c1-22-15(19)8-11-5-6-13(14(9-18)23-11)17-24(20,21)12-4-2-3-10(16)7-12/h2-7,11,13-14,17-18H,8-9H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 359.38 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).