[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

C37H48N2O5S2 — CID 139700189

IUPAC[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)c2ccc(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C37H48N2O5S2/c1-27-12-19-33(20-13-27)46(40,41)44-45(31-21-14-28(15-22-31)38(8)9,32-23-16-29(17-24-32)39(10)11)35-25-18-30(42-36(2,3)4)26-34(35)43-37(5,6)7/h12-26H,1-11H3
InChIKeyZXMGXRTYWNXBHQ-UHFFFAOYSA-N
MW664.93 g/mol
LogP9.08
Rot. Bonds10

About [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139700189) has the molecular formula C37H48N2O5S2 and a molecular weight of 664.93 g/mol. Its IUPAC name is [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139700189
Molecular FormulaC37H48N2O5S2
Molecular Weight664.93 g/mol
Exact Mass664.30
IUPAC Name[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OS(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)c2ccc(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C37H48N2O5S2/c1-27-12-19-33(20-13-27)46(40,41)44-45(31-21-14-28(15-22-31)38(8)9,32-23-16-29(17-24-32)39(10)11)35-25-18-30(42-36(2,3)4)26-34(35)43-37(5,6)7/h12-26H,1-11H3
InChIKeyZXMGXRTYWNXBHQ-UHFFFAOYSA-N
XLogP9.08
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57002928
tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate
CID 87948648
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57050481
[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57044983
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 22290416
[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005383
bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
CID 88686253
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139700220
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633

Frequently Asked Questions

What is the IUPAC name of [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139700189) is [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS(c2ccc(N(C)C)cc2)(c2ccc(N(C)C)cc2)c2ccc(OC(C)(C)C)cc2OC(C)(C)C)cc1.
What is the InChIKey of [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is ZXMGXRTYWNXBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O5S2/c1-27-12-19-33(20-13-27)46(40,41)44-45(31-21-14-28(15-22-31)38(8)9,32-23-16-29(17-24-32)39(10)11)35-25-18-30(42-36(2,3)4)26-34(35)43-37(5,6)7/h12-26H,1-11H3.
What are the key properties of [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 664.93 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139700189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).