tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid

C29H34O9S2 — CID 173298019

About tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid

tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid (PubChem CID 173298019) has the molecular formula C29H34O9S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid.

Molecular Properties

• Compound Name: tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid
• PubChem CID: 173298019
• Molecular Formula: C29H34O9S2
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.16
• IUPAC Name: tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid
• SMILES: CC(C)(C)OC(=O)Oc1cccc(-c2cccc(S)c2-c2cccc(OC(=O)OC(C)(C)C)c2)c1.CS(=O)(=O)O
• InChI: InChI=1S/C28H30O6S.CH4O3S/c1-27(2,3)33-25(29)31-20-12-7-10-18(16-20)22-14-9-15-23(35)24(22)19-11-8-13-21(17-19)32-26(30)34-28(4,5)6;1-5(2,3)4/h7-17,35H,1-6H3;1H3,(H,2,3,4)
• InChIKey: LPURNDQMLRQBSX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 125.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?

The IUPAC name of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid (CID 173298019) is tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid.

What is the SMILES notation for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?

The canonical SMILES for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid is CC(C)(C)OC(=O)Oc1cccc(-c2cccc(S)c2-c2cccc(OC(=O)OC(C)(C)C)c2)c1.CS(=O)(=O)O.

What is the InChIKey of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?

The InChIKey is LPURNDQMLRQBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S.CH4O3S/c1-27(2,3)33-25(29)31-20-12-7-10-18(16-20)22-14-9-15-23(35)24(22)19-11-8-13-21(17-19)32-26(30)34-28(4,5)6;1-5(2,3)4/h7-17,35H,1-6H3;1H3,(H,2,3,4).

What are the key properties of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?

tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid has a molecular weight of 590.72 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid is sourced from PubChem (CID 173298019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).