4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane

C25H24ClFO4S — CID 130192995

IUPAC4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane
SMILESCc1cccc(S(=O)(=O)C2(c3ccc(OCc4c(F)cccc4Cl)cc3)CCOCC2)c1
InChIInChI=1S/C25H24ClFO4S/c1-18-4-2-5-21(16-18)32(28,29)25(12-14-30-15-13-25)19-8-10-20(11-9-19)31-17-22-23(26)6-3-7-24(22)27/h2-11,16H,12-15,17H2,1H3
InChIKeyLRSSHDKHXOZCRX-UHFFFAOYSA-N
MW474.98 g/mol
LogP5.85
Rot. Bonds6

About 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane

4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane (PubChem CID 130192995) has the molecular formula C25H24ClFO4S and a molecular weight of 474.98 g/mol. Its IUPAC name is 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane.

Molecular Properties

Compound Name4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane
PubChem CID130192995
Molecular FormulaC25H24ClFO4S
Molecular Weight474.98 g/mol
Exact Mass474.11
IUPAC Name4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane
SMILESCc1cccc(S(=O)(=O)C2(c3ccc(OCc4c(F)cccc4Cl)cc3)CCOCC2)c1
InChIInChI=1S/C25H24ClFO4S/c1-18-4-2-5-21(16-18)32(28,29)25(12-14-30-15-13-25)19-8-10-20(11-9-19)31-17-22-23(26)6-3-7-24(22)27/h2-11,16H,12-15,17H2,1H3
InChIKeyLRSSHDKHXOZCRX-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
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
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
(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
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
(6aR,7S,10aS)-10a-(4-chlorophenyl)sulfonyl-7-(2-ethylsulfonylethyl)-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165615
(2R,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-2,4-dimethyl-2,3-dihydrochromene
CID 46884784
[7-(4-Chloro-3-methylphenoxy)-2,2-difluoro-4-phenylheptyl] 4-methylbenzenesulfonate
CID 166445020

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane?
The IUPAC name of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane (CID 130192995) is 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane.
What is the SMILES notation for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane?
The canonical SMILES for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane is Cc1cccc(S(=O)(=O)C2(c3ccc(OCc4c(F)cccc4Cl)cc3)CCOCC2)c1.
What is the InChIKey of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane?
The InChIKey is LRSSHDKHXOZCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO4S/c1-18-4-2-5-21(16-18)32(28,29)25(12-14-30-15-13-25)19-8-10-20(11-9-19)31-17-22-23(26)6-3-7-24(22)27/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane?
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane has a molecular weight of 474.98 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-4-(3-methylphenyl)sulfonyloxane is sourced from PubChem (CID 130192995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).