[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate

C27H26O4S2 — CID 57050758

IUPAC[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
SMILESCc1ccc(S(OS(C)(=O)=O)(c2ccc(C)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H26O4S2/c1-21-9-15-25(16-10-21)33(31-32(3,28)29,26-17-11-22(2)12-18-26)27-19-13-24(14-20-27)30-23-7-5-4-6-8-23/h4-20H,1-3H3
InChIKeyRXLSGWWIFLVZIB-UHFFFAOYSA-N
MW478.64 g/mol
LogP7.27
Rot. Bonds7

About [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate

[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate (PubChem CID 57050758) has the molecular formula C27H26O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
PubChem CID57050758
Molecular FormulaC27H26O4S2
Molecular Weight478.64 g/mol
Exact Mass478.13
IUPAC Name[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
SMILESCc1ccc(S(OS(C)(=O)=O)(c2ccc(C)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H26O4S2/c1-21-9-15-25(16-10-21)33(31-32(3,28)29,26-17-11-22(2)12-18-26)27-19-13-24(14-20-27)30-23-7-5-4-6-8-23/h4-20H,1-3H3
InChIKeyRXLSGWWIFLVZIB-UHFFFAOYSA-N
XLogP7.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
methylidene-bis[4-(4-methylphenoxy)phenyl]-oxo-λ6-sulfane
CID 142802622
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
1,4-dimethyl-2-(4-phenoxyphenyl)sulfonylbenzene
CID 59330915
ethane;1-methyl-4-(4-methylphenyl)benzene;phenoxybenzene
CID 142829586
[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate
CID 171802837
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363

Frequently Asked Questions

What is the IUPAC name of [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate (CID 57050758) is [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate is Cc1ccc(S(OS(C)(=O)=O)(c2ccc(C)cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate?
The InChIKey is RXLSGWWIFLVZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4S2/c1-21-9-15-25(16-10-21)33(31-32(3,28)29,26-17-11-22(2)12-18-26)27-19-13-24(14-20-27)30-23-7-5-4-6-8-23/h4-20H,1-3H3.
What are the key properties of [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate?
[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate has a molecular weight of 478.64 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 57050758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).