(1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol

C14H21FO3S — CID 59667807

IUPAC(1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol
SMILESCC(C)(C)[C@@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21FO3S/c1-14(2,3)12(9-15)13(16)10-5-7-11(8-6-10)19(4,17)18/h5-8,12-13,16H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyQFMBECGKTKBJJC-QWHCGFSZSA-N
MW288.38 g/mol
LogP2.76
Rot. Bonds4

About (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol

(1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol (PubChem CID 59667807) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol
PubChem CID59667807
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name(1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol
SMILESCC(C)(C)[C@@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21FO3S/c1-14(2,3)12(9-15)13(16)10-5-7-11(8-6-10)19(4,17)18/h5-8,12-13,16H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyQFMBECGKTKBJJC-QWHCGFSZSA-N
XLogP2.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
The IUPAC name of (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol (CID 59667807) is (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol.
What is the SMILES notation for (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
The canonical SMILES for (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol is CC(C)(C)[C@@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
The InChIKey is QFMBECGKTKBJJC-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-14(2,3)12(9-15)13(16)10-5-7-11(8-6-10)19(4,17)18/h5-8,12-13,16H,9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol?
(1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol has a molecular weight of 288.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(fluoromethyl)-3,3-dimethyl-1-(4-methylsulfonylphenyl)butan-1-ol is sourced from PubChem (CID 59667807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).