tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate

C39H47NO9S2 — CID 87948648

IUPACtert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate
SMILESCc1ccc(S(=O)(=O)OS(c2ccc(OCC(=O)OC(C)(C)C)cc2)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C39H47NO9S2/c1-28-10-18-35(19-11-28)51(43,44)49-50(32-20-12-29(13-21-32)40(8)9,33-22-14-30(15-23-33)45-26-36(41)47-38(2,3)4)34-24-16-31(17-25-34)46-27-37(42)48-39(5,6)7/h10-25H,26-27H2,1-9H3
InChIKeyNGPDNUVJBHCBLU-UHFFFAOYSA-N
MW737.94 g/mol
LogP8.10
Rot. Bonds13

About tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate (PubChem CID 87948648) has the molecular formula C39H47NO9S2 and a molecular weight of 737.94 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate
PubChem CID87948648
Molecular FormulaC39H47NO9S2
Molecular Weight737.94 g/mol
Exact Mass737.27
IUPAC Nametert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate
SMILESCc1ccc(S(=O)(=O)OS(c2ccc(OCC(=O)OC(C)(C)C)cc2)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C39H47NO9S2/c1-28-10-18-35(19-11-28)51(43,44)49-50(32-20-12-29(13-21-32)40(8)9,33-22-14-30(15-23-33)45-26-36(41)47-38(2,3)4)34-24-16-31(17-25-34)46-27-37(42)48-39(5,6)7/h10-25H,26-27H2,1-9H3
InChIKeyNGPDNUVJBHCBLU-UHFFFAOYSA-N
XLogP8.10
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.94
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 2-[4-[(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl]phenoxy]acetate
CID 139785787
[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18381187
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139700189
bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
CID 18945686
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
CID 57058302
tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 87492452
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57002928
[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139785754
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of 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) is tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate is Cc1ccc(S(=O)(=O)OS(c2ccc(OCC(=O)OC(C)(C)C)cc2)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is NGPDNUVJBHCBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO9S2/c1-28-10-18-35(19-11-28)51(43,44)49-50(32-20-12-29(13-21-32)40(8)9,33-22-14-30(15-23-33)45-26-36(41)47-38(2,3)4)34-24-16-31(17-25-34)46-27-37(42)48-39(5,6)7/h10-25H,26-27H2,1-9H3.
What are the key properties of tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 737.94 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 87948648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).