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

C16H10ClF4NO3S — CID 11675879

IUPAC3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C16H10ClF4NO3S/c1-15(23,16(19,20)21)10-3-5-14(12(18)7-10)26(24,25)13-4-2-9(8-22)6-11(13)17/h2-7,23H,1H3/t15-/m0/s1
InChIKeyVRIXQDSMUQTQIP-HNNXBMFYSA-N
MW407.77 g/mol
LogP3.95
Rot. Bonds3

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

3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile (PubChem CID 11675879) has the molecular formula C16H10ClF4NO3S and a molecular weight of 407.77 g/mol. Its IUPAC name is 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
PubChem CID11675879
Molecular FormulaC16H10ClF4NO3S
Molecular Weight407.77 g/mol
Exact Mass407.00
IUPAC Name3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile
SMILESC[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C16H10ClF4NO3S/c1-15(23,16(19,20)21)10-3-5-14(12(18)7-10)26(24,25)13-4-2-9(8-22)6-11(13)17/h2-7,23H,1H3/t15-/m0/s1
InChIKeyVRIXQDSMUQTQIP-HNNXBMFYSA-N
XLogP3.95
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile (CID 11675879) is 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile is C[C@](O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)c(F)c1)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
The InChIKey is VRIXQDSMUQTQIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H10ClF4NO3S/c1-15(23,16(19,20)21)10-3-5-14(12(18)7-10)26(24,25)13-4-2-9(8-22)6-11(13)17/h2-7,23H,1H3/t15-/m0/s1.
What are the key properties of 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile?
3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile has a molecular weight of 407.77 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-fluoro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 11675879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).