[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate

C29H34O9S2 — CID 57092327

IUPAC[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate
SMILESCC(C)(C)OC(=O)Oc1cccc(S(OS(C)(=O)=O)(c2ccccc2)c2cccc(OC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C29H34O9S2/c1-28(2,3)36-26(30)34-21-13-11-17-24(19-21)40(38-39(7,32)33,23-15-9-8-10-16-23)25-18-12-14-22(20-25)35-27(31)37-29(4,5)6/h8-20H,1-7H3
InChIKeyUMKWALCPLFTQMT-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.49
Rot. Bonds7

About [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate

[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate (PubChem CID 57092327) has the molecular formula C29H34O9S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate
PubChem CID57092327
Molecular FormulaC29H34O9S2
Molecular Weight590.72 g/mol
Exact Mass590.16
IUPAC Name[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate
SMILESCC(C)(C)OC(=O)Oc1cccc(S(OS(C)(=O)=O)(c2ccccc2)c2cccc(OC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C29H34O9S2/c1-28(2,3)36-26(30)34-21-13-11-17-24(19-21)40(38-39(7,32)33,23-15-9-8-10-16-23)25-18-12-14-22(20-25)35-27(31)37-29(4,5)6/h8-20H,1-7H3
InChIKeyUMKWALCPLFTQMT-UHFFFAOYSA-N
XLogP7.49
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 139649411
[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57050481
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139752136
[(4-hydroxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] methanesulfonate
CID 171802837
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid
CID 173298019
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
CID 57050758
tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 68958545
[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139785754
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869

Frequently Asked Questions

What is the IUPAC name of [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate (CID 57092327) is [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate is CC(C)(C)OC(=O)Oc1cccc(S(OS(C)(=O)=O)(c2ccccc2)c2cccc(OC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate?
The InChIKey is UMKWALCPLFTQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O9S2/c1-28(2,3)36-26(30)34-21-13-11-17-24(19-21)40(38-39(7,32)33,23-15-9-8-10-16-23)25-18-12-14-22(20-25)35-27(31)37-29(4,5)6/h8-20H,1-7H3.
What are the key properties of [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate?
[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate has a molecular weight of 590.72 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 57092327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).