4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

C11H10F6O3S — CID 57180123

IUPAC4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESO=S(=O)(CCC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F6O3S/c12-10(13,14)9(18,11(15,16)17)6-7-21(19,20)8-4-2-1-3-5-8/h1-5,18H,6-7H2
InChIKeySAFBOJGUNVGDHP-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.71
Rot. Bonds4

About 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 57180123) has the molecular formula C11H10F6O3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID57180123
Molecular FormulaC11H10F6O3S
Molecular Weight336.25 g/mol
Exact Mass336.03
IUPAC Name4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESO=S(=O)(CCC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F6O3S/c12-10(13,14)9(18,11(15,16)17)6-7-21(19,20)8-4-2-1-3-5-8/h1-5,18H,6-7H2
InChIKeySAFBOJGUNVGDHP-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 57180123) is 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is O=S(=O)(CCC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is SAFBOJGUNVGDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O3S/c12-10(13,14)9(18,11(15,16)17)6-7-21(19,20)8-4-2-1-3-5-8/h1-5,18H,6-7H2.
What are the key properties of 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 336.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 57180123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).