[4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium

C28H23I2O3S+ — CID 148949550

IUPAC[4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)c1c(I)ccc(I)c1O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H22I2O3S/c1-28(2,33-27(32)25-23(29)17-18-24(30)26(25)31)19-13-15-22(16-14-19)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-18H,1-2H3/p+1
InChIKeyPPOXUOCQRRGWMW-UHFFFAOYSA-O
MW693.36 g/mol
LogP7.79
Rot. Bonds6

About [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium

[4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium (PubChem CID 148949550) has the molecular formula C28H23I2O3S+ and a molecular weight of 693.36 g/mol. Its IUPAC name is [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
PubChem CID148949550
Molecular FormulaC28H23I2O3S+
Molecular Weight693.36 g/mol
Exact Mass692.95
IUPAC Name[4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCC(C)(OC(=O)c1c(I)ccc(I)c1O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H22I2O3S/c1-28(2,33-27(32)25-23(29)17-18-24(30)26(25)31)19-13-15-22(16-14-19)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-18H,1-2H3/p+1
InChIKeyPPOXUOCQRRGWMW-UHFFFAOYSA-O
XLogP7.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.36
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium (CID 148949550) is [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium is CC(C)(OC(=O)c1c(I)ccc(I)c1O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
The InChIKey is PPOXUOCQRRGWMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22I2O3S/c1-28(2,33-27(32)25-23(29)17-18-24(30)26(25)31)19-13-15-22(16-14-19)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-18H,1-2H3/p+1.
What are the key properties of [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium?
[4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium has a molecular weight of 693.36 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-hydroxy-3,6-diiodobenzoyl)oxypropan-2-yl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 148949550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).