2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol

C12H16F2O5S2 — CID 22462856

IUPAC2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol
SMILESCC(C(O)(CS(C)(=O)=O)c1cc(F)ccc1F)S(C)(=O)=O
InChIInChI=1S/C12H16F2O5S2/c1-8(21(3,18)19)12(15,7-20(2,16)17)10-6-9(13)4-5-11(10)14/h4-6,8,15H,7H2,1-3H3
InChIKeyZBEQDMZUVSSNOL-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.63
Rot. Bonds5

About 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol

2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol (PubChem CID 22462856) has the molecular formula C12H16F2O5S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol
PubChem CID22462856
Molecular FormulaC12H16F2O5S2
Molecular Weight342.39 g/mol
Exact Mass342.04
IUPAC Name2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol
SMILESCC(C(O)(CS(C)(=O)=O)c1cc(F)ccc1F)S(C)(=O)=O
InChIInChI=1S/C12H16F2O5S2/c1-8(21(3,18)19)12(15,7-20(2,16)17)10-6-9(13)4-5-11(10)14/h4-6,8,15H,7H2,1-3H3
InChIKeyZBEQDMZUVSSNOL-UHFFFAOYSA-N
XLogP0.63
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol?
The IUPAC name of 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol (CID 22462856) is 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol.
What is the SMILES notation for 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol?
The canonical SMILES for 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol is CC(C(O)(CS(C)(=O)=O)c1cc(F)ccc1F)S(C)(=O)=O.
What is the InChIKey of 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol?
The InChIKey is ZBEQDMZUVSSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O5S2/c1-8(21(3,18)19)12(15,7-20(2,16)17)10-6-9(13)4-5-11(10)14/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol?
2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol has a molecular weight of 342.39 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-1,3-bis(methylsulfonyl)butan-2-ol is sourced from PubChem (CID 22462856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).