2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane

C20H23FO6S2 — CID 135019089

IUPAC2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane
SMILESC[C@H](CC1OCCCO1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23FO6S2/c1-16(15-19-26-13-8-14-27-19)20(21,28(22,23)17-9-4-2-5-10-17)29(24,25)18-11-6-3-7-12-18/h2-7,9-12,16,19H,8,13-15H2,1H3/t16-/m1/s1
InChIKeyNNCXYOZJPHBQCB-MRXNPFEDSA-N
MW442.53 g/mol
LogP3.35
Rot. Bonds7

About 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane

2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane (PubChem CID 135019089) has the molecular formula C20H23FO6S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane
PubChem CID135019089
Molecular FormulaC20H23FO6S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC Name2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane
SMILESC[C@H](CC1OCCCO1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23FO6S2/c1-16(15-19-26-13-8-14-27-19)20(21,28(22,23)17-9-4-2-5-10-17)29(24,25)18-11-6-3-7-12-18/h2-7,9-12,16,19H,8,13-15H2,1H3/t16-/m1/s1
InChIKeyNNCXYOZJPHBQCB-MRXNPFEDSA-N
XLogP3.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane?
The IUPAC name of 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane (CID 135019089) is 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane.
What is the SMILES notation for 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane?
The canonical SMILES for 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane is C[C@H](CC1OCCCO1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane?
The InChIKey is NNCXYOZJPHBQCB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FO6S2/c1-16(15-19-26-13-8-14-27-19)20(21,28(22,23)17-9-4-2-5-10-17)29(24,25)18-11-6-3-7-12-18/h2-7,9-12,16,19H,8,13-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane?
2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane has a molecular weight of 442.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3,3-bis(benzenesulfonyl)-3-fluoro-2-methylpropyl]-1,3-dioxane is sourced from PubChem (CID 135019089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).