3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol

C10H12F3NO4S — CID 66175657

IUPAC3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
SMILESO=S(=O)(c1ccc(NCC(O)CO)cc1)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S/c11-10(12,13)19(17,18)9-3-1-7(2-4-9)14-5-8(16)6-15/h1-4,8,14-16H,5-6H2
InChIKeyDHERUYIDJIZOEP-UHFFFAOYSA-N
MW299.27 g/mol
LogP0.75
Rot. Bonds5

About 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol

3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol (PubChem CID 66175657) has the molecular formula C10H12F3NO4S and a molecular weight of 299.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
PubChem CID66175657
Molecular FormulaC10H12F3NO4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
SMILESO=S(=O)(c1ccc(NCC(O)CO)cc1)C(F)(F)F
InChIInChI=1S/C10H12F3NO4S/c11-10(12,13)19(17,18)9-3-1-7(2-4-9)14-5-8(16)6-15/h1-4,8,14-16H,5-6H2
InChIKeyDHERUYIDJIZOEP-UHFFFAOYSA-N
XLogP0.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
CID 168594855
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
1-(2-fluorophenyl)-2-[4-(trifluoromethylsulfonyl)anilino]ethanol
CID 56808438
(2R)-1-[4-[bromo(difluoro)methyl]sulfonylanilino]propan-2-ol
CID 167979935
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115591442
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
CID 133299884
4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
CID 61247174
2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 62662886
2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
CID 115306206
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115663481

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol (CID 66175657) is 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol is O=S(=O)(c1ccc(NCC(O)CO)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol?
The InChIKey is DHERUYIDJIZOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S/c11-10(12,13)19(17,18)9-3-1-7(2-4-9)14-5-8(16)6-15/h1-4,8,14-16H,5-6H2.
What are the key properties of 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol?
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol has a molecular weight of 299.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol is sourced from PubChem (CID 66175657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).