2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene

C26H25ClF2O5S2 — CID 25263470

IUPAC2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
SMILESCOc1ccccc1S(=O)(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF2O5S2/c1-34-24-4-2-3-5-25(24)35(30,31)17-18-12-14-26(15-13-18,22-16-20(28)8-11-23(22)29)36(32,33)21-9-6-19(27)7-10-21/h2-11,16,18H,12-15,17H2,1H3
InChIKeyTYYKLJZPSLNJOH-UHFFFAOYSA-N
MW555.06 g/mol
LogP5.96
Rot. Bonds7

About 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene (PubChem CID 25263470) has the molecular formula C26H25ClF2O5S2 and a molecular weight of 555.06 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
PubChem CID25263470
Molecular FormulaC26H25ClF2O5S2
Molecular Weight555.06 g/mol
Exact Mass554.08
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
SMILESCOc1ccccc1S(=O)(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF2O5S2/c1-34-24-4-2-3-5-25(24)35(30,31)17-18-12-14-26(15-13-18,22-16-20(28)8-11-23(22)29)36(32,33)21-9-6-19(27)7-10-21/h2-11,16,18H,12-15,17H2,1H3
InChIKeyTYYKLJZPSLNJOH-UHFFFAOYSA-N
XLogP5.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methylsulfonyl]phenol
CID 25263469
N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide
CID 20781266
2-[1-(4-Chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
CID 21048955
2-[1-(4-Chlorophenyl)sulfonyl-3-(4-methoxyphenyl)propyl]-1,4-difluorobenzene
CID 23028719
4-(2,4-Dichlorophenyl)-1-[(4-methylcyclohexyl)methylsulfonyl]-2-(trifluoromethoxy)benzene
CID 58344222
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanesulfonyl chloride
CID 58950082
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanethiol
CID 58950090
(4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-thiopyrano[3,4-c]chromene 3-oxide
CID 58950152
(6aR,8S,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950242
(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(phenylsulfanylmethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950290
(6aR,8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950292
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene (CID 25263470) is 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene is COc1ccccc1S(=O)(=O)CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
The InChIKey is TYYKLJZPSLNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2O5S2/c1-34-24-4-2-3-5-25(24)35(30,31)17-18-12-14-26(15-13-18,22-16-20(28)8-11-23(22)29)36(32,33)21-9-6-19(27)7-10-21/h2-11,16,18H,12-15,17H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene has a molecular weight of 555.06 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-4-[(2-methoxyphenyl)sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene is sourced from PubChem (CID 25263470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).