3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol

C16H16F3NO4S2 — CID 168594855

IUPAC3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
SMILESO=S(=O)(c1ccc(NCC(O)CO)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4S2/c17-16(18,19)25-13-3-7-15(8-4-13)26(23,24)14-5-1-11(2-6-14)20-9-12(22)10-21/h1-8,12,20-22H,9-10H2
InChIKeyOILLUUHSSYJPHJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.90
Rot. Bonds7

About 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol

3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol (PubChem CID 168594855) has the molecular formula C16H16F3NO4S2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
PubChem CID168594855
Molecular FormulaC16H16F3NO4S2
Molecular Weight407.44 g/mol
Exact Mass407.05
IUPAC Name3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
SMILESO=S(=O)(c1ccc(NCC(O)CO)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4S2/c17-16(18,19)25-13-3-7-15(8-4-13)26(23,24)14-5-1-11(2-6-14)20-9-12(22)10-21/h1-8,12,20-22H,9-10H2
InChIKeyOILLUUHSSYJPHJ-UHFFFAOYSA-N
XLogP2.90
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
CID 66176743
3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
CID 168596436
1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene
CID 169337052
3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol
CID 168594736
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
CID 168597172
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
3-[4-(2-methylpiperidin-1-yl)sulfonylanilino]propane-1,2-diol
CID 168595112
(2R)-1-[4-[bromo(difluoro)methyl]sulfonylanilino]propan-2-ol
CID 167979935
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol (CID 168594855) is 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol is O=S(=O)(c1ccc(NCC(O)CO)cc1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol?
The InChIKey is OILLUUHSSYJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S2/c17-16(18,19)25-13-3-7-15(8-4-13)26(23,24)14-5-1-11(2-6-14)20-9-12(22)10-21/h1-8,12,20-22H,9-10H2.
What are the key properties of 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol?
3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol has a molecular weight of 407.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol is sourced from PubChem (CID 168594855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).