1,1-difluoro-4-methylsulfonylbutan-2-ol

C5H10F2O3S — CID 112575490

IUPAC1,1-difluoro-4-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CCC(O)C(F)F
InChIInChI=1S/C5H10F2O3S/c1-11(9,10)3-2-4(8)5(6)7/h4-5,8H,2-3H2,1H3
InChIKeyRAYBJTLKVCQGAK-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.05
Rot. Bonds4

About 1,1-difluoro-4-methylsulfonylbutan-2-ol

1,1-difluoro-4-methylsulfonylbutan-2-ol (PubChem CID 112575490) has the molecular formula C5H10F2O3S and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,1-difluoro-4-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-4-methylsulfonylbutan-2-ol
PubChem CID112575490
Molecular FormulaC5H10F2O3S
Molecular Weight188.19 g/mol
Exact Mass188.03
IUPAC Name1,1-difluoro-4-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CCC(O)C(F)F
InChIInChI=1S/C5H10F2O3S/c1-11(9,10)3-2-4(8)5(6)7/h4-5,8H,2-3H2,1H3
InChIKeyRAYBJTLKVCQGAK-UHFFFAOYSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-methylsulfonylbutan-2-ol?
The IUPAC name of 1,1-difluoro-4-methylsulfonylbutan-2-ol (CID 112575490) is 1,1-difluoro-4-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1,1-difluoro-4-methylsulfonylbutan-2-ol?
The canonical SMILES for 1,1-difluoro-4-methylsulfonylbutan-2-ol is CS(=O)(=O)CCC(O)C(F)F.
What is the InChIKey of 1,1-difluoro-4-methylsulfonylbutan-2-ol?
The InChIKey is RAYBJTLKVCQGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O3S/c1-11(9,10)3-2-4(8)5(6)7/h4-5,8H,2-3H2,1H3.
What are the key properties of 1,1-difluoro-4-methylsulfonylbutan-2-ol?
1,1-difluoro-4-methylsulfonylbutan-2-ol has a molecular weight of 188.19 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-methylsulfonylbutan-2-ol is sourced from PubChem (CID 112575490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).