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

C52H52O10S2 — CID 139785787

About 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

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 (PubChem CID 139785787) has the molecular formula C52H52O10S2 and a molecular weight of 901.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139785787
• Molecular Formula: C52H52O10S2
• Molecular Weight: 901.11 g/mol
• Exact Mass: 900.30
• IUPAC Name: 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
• SMILES: Cc1ccc(S(=O)(=O)OS(c2ccc(OCC(=O)OC(C)(C)C)cc2)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H52O10S2/c1-36-16-24-45(25-17-36)64(55,56)62-63(43-28-20-40(21-29-43)58-34-49(53)60-51(2,3)4,44-30-22-41(23-31-44)59-35-50(54)61-52(5,6)7)42-26-18-39(19-27-42)57-33-38-32-37-12-8-9-13-46(37)48-15-11-10-14-47(38)48/h8-32H,33-35H2,1-7H3
• InChIKey: KLZWQLDCUOLXPO-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.11
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OS(c2ccc(OCC(=O)OC(C)(C)C)cc2)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is KLZWQLDCUOLXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52O10S2/c1-36-16-24-45(25-17-36)64(55,56)62-63(43-28-20-40(21-29-43)58-34-49(53)60-51(2,3)4,44-30-22-41(23-31-44)59-35-50(54)61-52(5,6)7)42-26-18-39(19-27-42)57-33-38-32-37-12-8-9-13-46(37)48-15-11-10-14-47(38)48/h8-32H,33-35H2,1-7H3.

What are the key properties of 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?

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 has a molecular weight of 901.11 g/mol, XLogP of 11.92, 15 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-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 139785787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).