1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene

C23H22ClFO3S — CID 130192947

IUPAC1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene
SMILESCCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C23H22ClFO3S/c1-3-23(29(26,27)19-7-4-6-16(2)14-19)17-10-12-18(13-11-17)28-15-20-21(24)8-5-9-22(20)25/h4-14,23H,3,15H2,1-2H3
InChIKeyPKGCAMCNUAIBLD-UHFFFAOYSA-N
MW432.94 g/mol
LogP6.29
Rot. Bonds7

About 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene

1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene (PubChem CID 130192947) has the molecular formula C23H22ClFO3S and a molecular weight of 432.94 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene
PubChem CID130192947
Molecular FormulaC23H22ClFO3S
Molecular Weight432.94 g/mol
Exact Mass432.10
IUPAC Name1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene
SMILESCCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C23H22ClFO3S/c1-3-23(29(26,27)19-7-4-6-16(2)14-19)17-10-12-18(13-11-17)28-15-20-21(24)8-5-9-22(20)25/h4-14,23H,3,15H2,1-2H3
InChIKeyPKGCAMCNUAIBLD-UHFFFAOYSA-N
XLogP6.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
2-[4-[[3-(2-Chloro-4-ethoxyphenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145978511
1,3-Dichloro-5-[2-(4-ethylsulfonylphenyl)ethoxy]-2-[2-(trifluoromethoxy)phenyl]benzene
CID 162675227
4-((4-Chlorophenyl)sulfonyl)-5,8-difluorochroman
CID 24875527
2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 24755398
1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864411
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
2-Chloro-4-fluoro-1-[3-(4-fluorophenoxy)propylsulfinylmethyl]benzene
CID 47022778
1-[(4-Fluorophenyl)sulfonyl-phenylmethyl]-4-methoxybenzene
CID 162412079
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-chlorophenyl)sulfane
CID 162623314
1-[1-Chloro-2-(4-fluorophenyl)sulfonylethyl]-4-methoxybenzene
CID 178336730

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene (CID 130192947) is 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene is CCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene?
The InChIKey is PKGCAMCNUAIBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO3S/c1-3-23(29(26,27)19-7-4-6-16(2)14-19)17-10-12-18(13-11-17)28-15-20-21(24)8-5-9-22(20)25/h4-14,23H,3,15H2,1-2H3.
What are the key properties of 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene?
1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene has a molecular weight of 432.94 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-[[4-[1-(3-methylphenyl)sulfonylpropyl]phenoxy]methyl]benzene is sourced from PubChem (CID 130192947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).