2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid

C20H23FO6S — CID 87509627

IUPAC2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C20H23FO6S/c1-13-8-9-17(28(22,23)24)15(10-13)18-19(21)16(27-20(18)25-2)12-26-11-14-6-4-3-5-7-14/h3-10,16,18-20H,11-12H2,1-2H3,(H,22,23,24)/t16-,18+,19+,20+/m1/s1
InChIKeyMAHBJBBLDOEIHL-GTAWCEEGSA-N
MW410.46 g/mol
LogP3.25
Rot. Bonds7

About 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid

2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid (PubChem CID 87509627) has the molecular formula C20H23FO6S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid
PubChem CID87509627
Molecular FormulaC20H23FO6S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C20H23FO6S/c1-13-8-9-17(28(22,23)24)15(10-13)18-19(21)16(27-20(18)25-2)12-26-11-14-6-4-3-5-7-14/h3-10,16,18-20H,11-12H2,1-2H3,(H,22,23,24)/t16-,18+,19+,20+/m1/s1
InChIKeyMAHBJBBLDOEIHL-GTAWCEEGSA-N
XLogP3.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid (CID 87509627) is 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid is CO[C@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@@H]1c1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid?
The InChIKey is MAHBJBBLDOEIHL-GTAWCEEGSA-N. The full InChI is InChI=1S/C20H23FO6S/c1-13-8-9-17(28(22,23)24)15(10-13)18-19(21)16(27-20(18)25-2)12-26-11-14-6-4-3-5-7-14/h3-10,16,18-20H,11-12H2,1-2H3,(H,22,23,24)/t16-,18+,19+,20+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid?
2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid has a molecular weight of 410.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87509627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).