[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

C50H48O10S2 — CID 139785754

About [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139785754) has the molecular formula C50H48O10S2 and a molecular weight of 873.06 g/mol. Its IUPAC name is [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
• PubChem CID: 139785754
• Molecular Formula: C50H48O10S2
• Molecular Weight: 873.06 g/mol
• Exact Mass: 872.27
• IUPAC Name: [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OS(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C50H48O10S2/c1-34-16-24-43(25-17-34)62(53,54)60-61(41-28-20-38(21-29-41)56-47(51)58-49(2,3)4,42-30-22-39(23-31-42)57-48(52)59-50(5,6)7)40-26-18-37(19-27-40)55-33-36-32-35-12-8-9-13-44(35)46-15-11-10-14-45(36)46/h8-32H,33H2,1-7H3
• InChIKey: GKNDNMQPIWRYKL-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.06
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?

The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139785754) is [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?

The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OS(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?

The InChIKey is GKNDNMQPIWRYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48O10S2/c1-34-16-24-43(25-17-34)62(53,54)60-61(41-28-20-38(21-29-41)56-47(51)58-49(2,3)4,42-30-22-39(23-31-42)57-48(52)59-50(5,6)7)40-26-18-37(19-27-40)55-33-36-32-35-12-8-9-13-44(35)46-15-11-10-14-45(36)46/h8-32H,33H2,1-7H3.

What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?

[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 873.06 g/mol, XLogP of 13.11, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139785754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).