1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol

C12H14F3N3O3S — CID 86655266

IUPAC1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol
SMILESCC(C)(C(O)CN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O3S/c1-11(2,10(19)7-17-18-16)22(20,21)9-5-3-4-8(6-9)12(13,14)15/h3-6,10,19H,7H2,1-2H3
InChIKeyMLGQFQPAPHBDFC-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.93
Rot. Bonds5

About 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol

1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol (PubChem CID 86655266) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol.

Molecular Properties

Compound Name1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol
PubChem CID86655266
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol
SMILESCC(C)(C(O)CN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O3S/c1-11(2,10(19)7-17-18-16)22(20,21)9-5-3-4-8(6-9)12(13,14)15/h3-6,10,19H,7H2,1-2H3
InChIKeyMLGQFQPAPHBDFC-UHFFFAOYSA-N
XLogP2.93
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 155931068
3-Methyl-3-(3-(trifluoromethyl)phenylsulfonyl)butan-1-ol
CID 67054760
2-Methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropan-1-ol
CID 68353597
1-(4-Azido-2-methylbutan-2-ylsulfonyl)-3-(trifluoromethyl)benzene
CID 86671341
7-Azido-1-[4-(trifluoromethyl)phenyl]sulfonylheptan-2-ol
CID 89428426
1-(1-Azido-2-methylpropan-2-yl)sulfonyl-3-(trifluoromethyl)benzene
CID 123349303
1-Amino-3-(4-fluoro-3-methylphenyl)sulfonylpropan-2-ol
CID 82023677
1-[3-(Trifluoromethyl)phenyl]sulfonylpentan-2-ol
CID 106585335
3-Methyl-1-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol
CID 106585339
3-Methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
CID 106585340
3-[3-(Trifluoromethyl)phenyl]sulfonylheptan-4-ol
CID 106585342
4-[3-(Trifluoromethyl)phenyl]sulfonylpentan-2-ol
CID 106585343

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol?
The IUPAC name of 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol (CID 86655266) is 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol.
What is the SMILES notation for 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol?
The canonical SMILES for 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol is CC(C)(C(O)CN=[N+]=[N-])S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol?
The InChIKey is MLGQFQPAPHBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c1-11(2,10(19)7-17-18-16)22(20,21)9-5-3-4-8(6-9)12(13,14)15/h3-6,10,19H,7H2,1-2H3.
What are the key properties of 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol?
1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol has a molecular weight of 337.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-ol is sourced from PubChem (CID 86655266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).