1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene

C19H22F2O4S2 — CID 59750863

IUPAC1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
SMILESCc1cccc(S(=O)(=O)C(CCCCS(C)(=O)=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C19H22F2O4S2/c1-14-6-5-7-16(12-14)27(24,25)19(8-3-4-11-26(2,22)23)17-13-15(20)9-10-18(17)21/h5-7,9-10,12-13,19H,3-4,8,11H2,1-2H3
InChIKeyZDFMWXZHJRINOQ-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.00
Rot. Bonds8

About 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene

1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene (PubChem CID 59750863) has the molecular formula C19H22F2O4S2 and a molecular weight of 416.51 g/mol. Its IUPAC name is 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
PubChem CID59750863
Molecular FormulaC19H22F2O4S2
Molecular Weight416.51 g/mol
Exact Mass416.09
IUPAC Name1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
SMILESCc1cccc(S(=O)(=O)C(CCCCS(C)(=O)=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C19H22F2O4S2/c1-14-6-5-7-16(12-14)27(24,25)19(8-3-4-11-26(2,22)23)17-13-15(20)9-10-18(17)21/h5-7,9-10,12-13,19H,3-4,8,11H2,1-2H3
InChIKeyZDFMWXZHJRINOQ-UHFFFAOYSA-N
XLogP4.00
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028766
1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780077
2-chloro-3-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]pyridine
CID 59750907
propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate
CID 154539353
1-chloro-4-(5-methylsulfonyl-1-phenylpentyl)sulfonylbenzene
CID 23028576
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
[2-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]phenyl]methanol
CID 59750724
1-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyrrole
CID 59750748
1-[1-(4-chlorophenyl)sulfonyl-5-methylsulfonylpentyl]-3-methoxybenzene
CID 59750762
1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905559

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene?
The IUPAC name of 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene (CID 59750863) is 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene?
The canonical SMILES for 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene is Cc1cccc(S(=O)(=O)C(CCCCS(C)(=O)=O)c2cc(F)ccc2F)c1.
What is the InChIKey of 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene?
The InChIKey is ZDFMWXZHJRINOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O4S2/c1-14-6-5-7-16(12-14)27(24,25)19(8-3-4-11-26(2,22)23)17-13-15(20)9-10-18(17)21/h5-7,9-10,12-13,19H,3-4,8,11H2,1-2H3.
What are the key properties of 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene?
1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene has a molecular weight of 416.51 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[1-(3-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene is sourced from PubChem (CID 59750863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).