[(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C28H22F9IO7S2 — CID 153325713

IUPAC[(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1cc2c(cc1I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C28H22F9IO7S2/c1-24(2,3)15-9-11-16(12-10-15)38(45-47(42,43)28(36,37)26(31,32)25(29,30)27(33,34)35)19-13-18-22(14-20(19)44-4)46(40,41)21-8-6-5-7-17(21)23(18)39/h5-14H,1-4H3
InChIKeyXGRKRAPEDXXIID-UHFFFAOYSA-N
MW832.50 g/mol
LogP7.60
Rot. Bonds8

About [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 153325713) has the molecular formula C28H22F9IO7S2 and a molecular weight of 832.50 g/mol. Its IUPAC name is [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID153325713
Molecular FormulaC28H22F9IO7S2
Molecular Weight832.50 g/mol
Exact Mass831.97
IUPAC Name[(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1cc2c(cc1I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C28H22F9IO7S2/c1-24(2,3)15-9-11-16(12-10-15)38(45-47(42,43)28(36,37)26(31,32)25(29,30)27(33,34)35)19-13-18-22(14-20(19)44-4)46(40,41)21-8-6-5-7-17(21)23(18)39/h5-14H,1-4H3
InChIKeyXGRKRAPEDXXIID-UHFFFAOYSA-N
XLogP7.60
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.50
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

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1-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]-2-methylsulfonylethanone
CID 145976989
7-Methoxy-1,1-dioxo-2-phenylthiochromen-4-one
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4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
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(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
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4,4-Bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061404
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one
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10-(5-benzoyl-2-methoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
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1-(4-Methoxyphenyl)-3-phenyl-3-(phenylsulfonyl)propan-1-one
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[1-(4-Methoxyphenyl)-9-oxothioxanthen-4-yl] trifluoromethanesulfonate
CID 101570375
[3-(4-Methoxyphenyl)-9-oxothioxanthen-1-yl] trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 153325713) is [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1cc2c(cc1I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XGRKRAPEDXXIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F9IO7S2/c1-24(2,3)15-9-11-16(12-10-15)38(45-47(42,43)28(36,37)26(31,32)25(29,30)27(33,34)35)19-13-18-22(14-20(19)44-4)46(40,41)21-8-6-5-7-17(21)23(18)39/h5-14H,1-4H3.
What are the key properties of [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 832.50 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylphenyl)-(3-methoxy-9,10,10-trioxothioxanthen-2-yl)-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 153325713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).