tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate

C23H21O4S+ — CID 164717697

IUPACtert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H21O4S/c1-23(2,3)27-22(24)25-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)26-19-9-5-7-11-21(19)28/h4-15H,1-3H3/q+1
InChIKeyWXADOALVKGJZKO-UHFFFAOYSA-N
MW393.48 g/mol
LogP6.20
Rot. Bonds2

About tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate

tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate (PubChem CID 164717697) has the molecular formula C23H21O4S+ and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
PubChem CID164717697
Molecular FormulaC23H21O4S+
Molecular Weight393.48 g/mol
Exact Mass393.12
IUPAC Nametert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H21O4S/c1-23(2,3)27-22(24)25-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)26-19-9-5-7-11-21(19)28/h4-15H,1-3H3/q+1
InChIKeyWXADOALVKGJZKO-UHFFFAOYSA-N
XLogP6.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate
CID 164717635
tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate
CID 156683926
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenyl) 2-methylprop-2-enoate
CID 147497962
tert-butyl [4-[9-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]fluoren-9-yl]phenyl] carbonate
CID 68898007
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate?
The IUPAC name of tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate (CID 164717697) is tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate.
What is the SMILES notation for tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate?
The canonical SMILES for tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate is CC(C)(C)OC(=O)Oc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate?
The InChIKey is WXADOALVKGJZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O4S/c1-23(2,3)27-22(24)25-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)26-19-9-5-7-11-21(19)28/h4-15H,1-3H3/q+1.
What are the key properties of tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate?
tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate has a molecular weight of 393.48 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate is sourced from PubChem (CID 164717697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).