[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate

C38H32O4S2 — CID 87493306

IUPAC[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H32O4S2/c1-38(2,3)41-30-21-23-33(24-22-30)43(31-13-6-4-7-14-31,32-15-8-5-9-16-32)42-44(39,40)35-26-20-29-18-17-27-11-10-12-28-19-25-34(35)37(29)36(27)28/h4-26H,1-3H3
InChIKeyIHDZMEJQKNXUJR-UHFFFAOYSA-N
MW616.80 g/mol
LogP10.36
Rot. Bonds7

About [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate (PubChem CID 87493306) has the molecular formula C38H32O4S2 and a molecular weight of 616.80 g/mol. Its IUPAC name is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate.

Molecular Properties

Compound Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate
PubChem CID87493306
Molecular FormulaC38H32O4S2
Molecular Weight616.80 g/mol
Exact Mass616.17
IUPAC Name[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H32O4S2/c1-38(2,3)41-30-21-23-33(24-22-30)43(31-13-6-4-7-14-31,32-15-8-5-9-16-32)42-44(39,40)35-26-20-29-18-17-27-11-10-12-28-19-25-34(35)37(29)36(27)28/h4-26H,1-3H3
InChIKeyIHDZMEJQKNXUJR-UHFFFAOYSA-N
XLogP10.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate?
The IUPAC name of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate (CID 87493306) is [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate.
What is the SMILES notation for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate?
The canonical SMILES for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate?
The InChIKey is IHDZMEJQKNXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O4S2/c1-38(2,3)41-30-21-23-33(24-22-30)43(31-13-6-4-7-14-31,32-15-8-5-9-16-32)42-44(39,40)35-26-20-29-18-17-27-11-10-12-28-19-25-34(35)37(29)36(27)28/h4-26H,1-3H3.
What are the key properties of [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate?
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate has a molecular weight of 616.80 g/mol, XLogP of 10.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] pyrene-1-sulfonate is sourced from PubChem (CID 87493306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).