1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol

C11H14F2O3S — CID 118011147

IUPAC1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol
SMILESCCC(C)(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14F2O3S/c1-3-10(2,14)11(12,13)17(15,16)9-7-5-4-6-8-9/h4-8,14H,3H2,1-2H3
InChIKeyMQWISQHNMABDHO-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.21
Rot. Bonds4

About 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol

1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol (PubChem CID 118011147) has the molecular formula C11H14F2O3S and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol
PubChem CID118011147
Molecular FormulaC11H14F2O3S
Molecular Weight264.29 g/mol
Exact Mass264.06
IUPAC Name1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol
SMILESCCC(C)(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14F2O3S/c1-3-10(2,14)11(12,13)17(15,16)9-7-5-4-6-8-9/h4-8,14H,3H2,1-2H3
InChIKeyMQWISQHNMABDHO-UHFFFAOYSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol (CID 118011147) is 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol is CCC(C)(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol?
The InChIKey is MQWISQHNMABDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3S/c1-3-10(2,14)11(12,13)17(15,16)9-7-5-4-6-8-9/h4-8,14H,3H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol?
1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol has a molecular weight of 264.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluoro-2-methylbutan-2-ol is sourced from PubChem (CID 118011147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).