2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene

C19H21ClF2O3S2 — CID 59750710

IUPAC2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene
SMILESCC(CCCS(C)=O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF2O3S2/c1-13(4-3-11-26(2)23)19(17-12-15(21)7-10-18(17)22)27(24,25)16-8-5-14(20)6-9-16/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyGKFGFTAPNDKUOG-UHFFFAOYSA-N
MW434.96 g/mol
LogP4.93
Rot. Bonds8

About 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene (PubChem CID 59750710) has the molecular formula C19H21ClF2O3S2 and a molecular weight of 434.96 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene
PubChem CID59750710
Molecular FormulaC19H21ClF2O3S2
Molecular Weight434.96 g/mol
Exact Mass434.06
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene
SMILESCC(CCCS(C)=O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClF2O3S2/c1-13(4-3-11-26(2)23)19(17-12-15(21)7-10-18(17)22)27(24,25)16-8-5-14(20)6-9-16/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyGKFGFTAPNDKUOG-UHFFFAOYSA-N
XLogP4.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal
CID 86601720
4-chloro-N-(2,5-difluorophenyl)-N-[(2R)-5-methylsulfinylpentan-2-yl]benzenesulfonamide
CID 23401714
tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid
CID 91018614
N-[1-(2,5-difluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115720905
2-[1-(4-chlorophenyl)sulfonyl-6-methylsulfonylhexyl]-1,4-difluorobenzene
CID 59750834
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid
CID 90998121
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate
CID 10311942
1-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyrrole
CID 59750748
2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid
CID 151819913
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene (CID 59750710) is 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene is CC(CCCS(C)=O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene?
The InChIKey is GKFGFTAPNDKUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2O3S2/c1-13(4-3-11-26(2)23)19(17-12-15(21)7-10-18(17)22)27(24,25)16-8-5-14(20)6-9-16/h5-10,12-13,19H,3-4,11H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene has a molecular weight of 434.96 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene is sourced from PubChem (CID 59750710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).