3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile

C16H11ClF3NO3S — CID 11574633

IUPAC3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO3S/c1-15(22,16(18,19)20)11-3-5-12(6-4-11)25(23,24)14-7-2-10(9-21)8-13(14)17/h2-8,22H,1H3
InChIKeyUMQOWWADXICFNS-UHFFFAOYSA-N
MW389.78 g/mol
LogP3.81
Rot. Bonds3

About 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile

3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile (PubChem CID 11574633) has the molecular formula C16H11ClF3NO3S and a molecular weight of 389.78 g/mol. Its IUPAC name is 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile
PubChem CID11574633
Molecular FormulaC16H11ClF3NO3S
Molecular Weight389.78 g/mol
Exact Mass389.01
IUPAC Name3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO3S/c1-15(22,16(18,19)20)11-3-5-12(6-4-11)25(23,24)14-7-2-10(9-21)8-13(14)17/h2-8,22H,1H3
InChIKeyUMQOWWADXICFNS-UHFFFAOYSA-N
XLogP3.81
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.78
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile (CID 11574633) is 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile is CC(O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is UMQOWWADXICFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3S/c1-15(22,16(18,19)20)11-3-5-12(6-4-11)25(23,24)14-7-2-10(9-21)8-13(14)17/h2-8,22H,1H3.
What are the key properties of 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile?
3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 389.78 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 11574633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).