1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene

C22H19Cl2FO3S — CID 123808645

IUPAC1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene
SMILESCCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2FO3S/c1-2-22(29(26,27)18-12-8-16(23)9-13-18)15-6-10-17(11-7-15)28-14-19-20(24)4-3-5-21(19)25/h3-13,22H,2,14H2,1H3
InChIKeyGNZMQCJKEGTCIG-UHFFFAOYSA-N
MW453.36 g/mol
LogP6.64
Rot. Bonds7

About 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene

1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene (PubChem CID 123808645) has the molecular formula C22H19Cl2FO3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene
PubChem CID123808645
Molecular FormulaC22H19Cl2FO3S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene
SMILESCCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2FO3S/c1-2-22(29(26,27)18-12-8-16(23)9-13-18)15-6-10-17(11-7-15)28-14-19-20(24)4-3-5-21(19)25/h3-13,22H,2,14H2,1H3
InChIKeyGNZMQCJKEGTCIG-UHFFFAOYSA-N
XLogP6.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
CID 46884826
(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dimethyl-2,3-dihydrochromene
CID 46884863
(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 46884864
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
(2R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,4-dimethyl-2,3-dihydrochromene
CID 46884784
1-(2-Fluoroethoxy)-4-(2-(4-(methylsulfonyl)phenyl)-1-phenylhex-1-enyl)benzene
CID 49864411
1-(4-Benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 70682178

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene (CID 123808645) is 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene is CCC(c1ccc(OCc2c(F)cccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene?
The InChIKey is GNZMQCJKEGTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FO3S/c1-2-22(29(26,27)18-12-8-16(23)9-13-18)15-6-10-17(11-7-15)28-14-19-20(24)4-3-5-21(19)25/h3-13,22H,2,14H2,1H3.
What are the key properties of 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene?
1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene has a molecular weight of 453.36 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[4-[1-(4-chlorophenyl)sulfonylpropyl]phenoxy]methyl]-3-fluorobenzene is sourced from PubChem (CID 123808645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).