2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene

C16H16F2O4S3 — CID 95040843

IUPAC2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene
SMILESC[C@@H](Sc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1c(F)cccc1F
InChIInChI=1S/C16H16F2O4S3/c1-10(16-12(17)5-4-6-13(16)18)23-14-8-7-11(24(2,19)20)9-15(14)25(3,21)22/h4-10H,1-3H3/t10-/m1/s1
InChIKeyLKRZZOALLBGPRF-SNVBAGLBSA-N
MW406.50 g/mol
LogP3.63
Rot. Bonds5

About 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene

2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene (PubChem CID 95040843) has the molecular formula C16H16F2O4S3 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene
PubChem CID95040843
Molecular FormulaC16H16F2O4S3
Molecular Weight406.50 g/mol
Exact Mass406.02
IUPAC Name2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene
SMILESC[C@@H](Sc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1c(F)cccc1F
InChIInChI=1S/C16H16F2O4S3/c1-10(16-12(17)5-4-6-13(16)18)23-14-8-7-11(24(2,19)20)9-15(14)25(3,21)22/h4-10H,1-3H3/t10-/m1/s1
InChIKeyLKRZZOALLBGPRF-SNVBAGLBSA-N
XLogP3.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene (CID 95040843) is 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene is C[C@@H](Sc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1c(F)cccc1F.
What is the InChIKey of 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene?
The InChIKey is LKRZZOALLBGPRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16F2O4S3/c1-10(16-12(17)5-4-6-13(16)18)23-14-8-7-11(24(2,19)20)9-15(14)25(3,21)22/h4-10H,1-3H3/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene?
2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene has a molecular weight of 406.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene is sourced from PubChem (CID 95040843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).