4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene

C14H12F2O4S3 — CID 51285177

IUPAC4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene
SMILESCS(=O)(=O)c1ccc(Sc2ccc(F)c(F)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12F2O4S3/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-11(15)12(16)7-9/h3-8H,1-2H3
InChIKeyHMOPNIQLISOZOM-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.92
Rot. Bonds4

About 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene

4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene (PubChem CID 51285177) has the molecular formula C14H12F2O4S3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene
PubChem CID51285177
Molecular FormulaC14H12F2O4S3
Molecular Weight378.44 g/mol
Exact Mass377.99
IUPAC Name4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene
SMILESCS(=O)(=O)c1ccc(Sc2ccc(F)c(F)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H12F2O4S3/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-11(15)12(16)7-9/h3-8H,1-2H3
InChIKeyHMOPNIQLISOZOM-UHFFFAOYSA-N
XLogP2.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-dichlorobenzene
CID 133324014
5-amino-2-(3,4-difluorophenyl)sulfanylbenzenesulfonamide
CID 78985067
5-amino-3-(3,4-difluorophenyl)sulfanyl-2-methylbenzenesulfonamide
CID 79902570
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189
2-[(1R)-1-[2,4-bis(methylsulfonyl)phenyl]sulfanylethyl]-1,3-difluorobenzene
CID 95040843
1-(2,3-dimethylbutan-2-ylsulfanyl)-2-fluoro-4-methylsulfonylbenzene
CID 90843988
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
(1R)-1-[3-fluoro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanol
CID 78951660
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
4-(3,4-difluorophenyl)sulfanyl-3-methylbenzaldehyde
CID 63802374
2-(4-bromophenyl)sulfanyl-5-methylsulfonylaniline
CID 43448247
4-[chloro-(4-methylsulfonylphenyl)methyl]-1,2-difluorobenzene
CID 61086005

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene?
The IUPAC name of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene (CID 51285177) is 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene.
What is the SMILES notation for 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene?
The canonical SMILES for 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene is CS(=O)(=O)c1ccc(Sc2ccc(F)c(F)c2)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene?
The InChIKey is HMOPNIQLISOZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O4S3/c1-22(17,18)10-4-6-13(14(8-10)23(2,19)20)21-9-3-5-11(15)12(16)7-9/h3-8H,1-2H3.
What are the key properties of 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene?
4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene has a molecular weight of 378.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(methylsulfonyl)phenyl]sulfanyl-1,2-difluorobenzene is sourced from PubChem (CID 51285177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).