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

C16H11ClF3NO4S — CID 118721951

IUPAC5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2cc(O)c([14C]#N)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO4S/c1-15(23,16(18,19)20)10-2-4-11(5-3-10)26(24,25)14-7-13(22)9(8-21)6-12(14)17/h2-7,22-23H,1H3/t15-/m0/s1/i8+2
InChIKeySZLZPYDQGKWKTI-YCSFROGOSA-N
MW407.77 g/mol
LogP3.52
Rot. Bonds3

About 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile

5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile (PubChem CID 118721951) has the molecular formula C16H11ClF3NO4S and a molecular weight of 407.77 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile
PubChem CID118721951
Molecular FormulaC16H11ClF3NO4S
Molecular Weight407.77 g/mol
Exact Mass407.01
IUPAC Name5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2cc(O)c([14C]#N)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H11ClF3NO4S/c1-15(23,16(18,19)20)10-2-4-11(5-3-10)26(24,25)14-7-13(22)9(8-21)6-12(14)17/h2-7,22-23H,1H3/t15-/m0/s1/i8+2
InChIKeySZLZPYDQGKWKTI-YCSFROGOSA-N
XLogP3.52
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.77
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
The IUPAC name of 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile (CID 118721951) is 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile.
What is the SMILES notation for 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
The canonical SMILES for 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile is C[C@](O)(c1ccc(S(=O)(=O)c2cc(O)c([14C]#N)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
The InChIKey is SZLZPYDQGKWKTI-YCSFROGOSA-N. The full InChI is InChI=1S/C16H11ClF3NO4S/c1-15(23,16(18,19)20)10-2-4-11(5-3-10)26(24,25)14-7-13(22)9(8-21)6-12(14)17/h2-7,22-23H,1H3/t15-/m0/s1/i8+2.
What are the key properties of 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile?
5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile has a molecular weight of 407.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonyl(14C)benzonitrile is sourced from PubChem (CID 118721951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).