3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile

C16H11ClF3NO3S — CID 118721947

IUPAC3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc([14C]#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/t15-/m0/s1/i9+2
InChIKeyUMQOWWADXICFNS-JORHSSIFSA-N
MW391.77 g/mol
LogP3.81
Rot. Bonds3

About 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile

3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile (PubChem CID 118721947) has the molecular formula C16H11ClF3NO3S and a molecular weight of 391.77 g/mol. Its IUPAC name is 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile
PubChem CID118721947
Molecular FormulaC16H11ClF3NO3S
Molecular Weight391.77 g/mol
Exact Mass391.01
IUPAC Name3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc([14C]#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/t15-/m0/s1/i9+2
InChIKeyUMQOWWADXICFNS-JORHSSIFSA-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 ≤ 500391.77
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-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
The IUPAC name of 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile (CID 118721947) is 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
The canonical SMILES for 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile is C[C@](O)(c1ccc(S(=O)(=O)c2ccc([14C]#N)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
The InChIKey is UMQOWWADXICFNS-JORHSSIFSA-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/t15-/m0/s1/i9+2.
What are the key properties of 3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
3-chloro-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile has a molecular weight of 391.77 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-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile is sourced from PubChem (CID 118721947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).