1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol

C12H17FO4S — CID 114228872

IUPAC1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol
SMILESCOC(C)(C)C(O)CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO4S/c1-12(2,17-3)11(14)8-18(15,16)10-6-4-5-9(13)7-10/h4-7,11,14H,8H2,1-3H3
InChIKeyXSPMNRBHAGNTJM-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.39
Rot. Bonds5

About 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol

1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol (PubChem CID 114228872) has the molecular formula C12H17FO4S and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol
PubChem CID114228872
Molecular FormulaC12H17FO4S
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol
SMILESCOC(C)(C)C(O)CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO4S/c1-12(2,17-3)11(14)8-18(15,16)10-6-4-5-9(13)7-10/h4-7,11,14H,8H2,1-3H3
InChIKeyXSPMNRBHAGNTJM-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol
CID 114228870
3-(3-fluorophenyl)sulfonylpropane-1,2-diol
CID 111969337
1-(3-fluorophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115477152
3,3,3-trifluoro-2-[(3-fluorophenyl)sulfonylmethyl]propanoic acid
CID 80996727
6-(3-fluorophenyl)sulfonylhexan-2-ol
CID 106585275
1-fluoro-3-(iodomethylsulfonyl)benzene
CID 163495375
1-fluoro-3-[2-(3-fluorophenyl)sulfonylpropan-2-ylsulfonyl]benzene
CID 122424196
1-methoxy-3-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 107508914
1-(2,4-difluorophenyl)-3-methoxy-3-methylbutan-2-ol
CID 79197177
1-(benzenesulfonyl)-3-methoxy-N,3-dimethylbutan-2-amine
CID 114228820
3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834023
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol (CID 114228872) is 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol is COC(C)(C)C(O)CS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol?
The InChIKey is XSPMNRBHAGNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4S/c1-12(2,17-3)11(14)8-18(15,16)10-6-4-5-9(13)7-10/h4-7,11,14H,8H2,1-3H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol?
1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol has a molecular weight of 276.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol is sourced from PubChem (CID 114228872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).