10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate

C21H17F3O7S3 — CID 165436440

IUPAC10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCOc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1S(C)(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17O4S2.CHF3O3S/c1-23-17-12-11-14(13-20(17)26(2,21)22)25-18-9-5-3-7-15(18)24-16-8-4-6-10-19(16)25;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyPJGHZRZMYGAJKT-UHFFFAOYSA-M
MW534.56 g/mol
LogP4.35
Rot. Bonds3

About 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate

10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate (PubChem CID 165436440) has the molecular formula C21H17F3O7S3 and a molecular weight of 534.56 g/mol. Its IUPAC name is 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate
PubChem CID165436440
Molecular FormulaC21H17F3O7S3
Molecular Weight534.56 g/mol
Exact Mass534.01
IUPAC Name10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCOc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1S(C)(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17O4S2.CHF3O3S/c1-23-17-12-11-14(13-20(17)26(2,21)22)25-18-9-5-3-7-15(18)24-16-8-4-6-10-19(16)25;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyPJGHZRZMYGAJKT-UHFFFAOYSA-M
XLogP4.35
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Phenoxathiin, 10,10-dioxide
CID 70369
3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol
CID 44294677
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
1-(Benzenesulfonyl)phenoxathiine 10,10-dioxide
CID 10595448
1-Phenylsulfanylphenoxathiine 10,10-dioxide
CID 10854648
Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979
Bis(4-methoxyphenyl)(phenyl)sulfonium trifluoromethanesulfonate
CID 23132938
(2-Phenoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 60164890
Trifluoromethanesulfonate;10-(trifluoromethyl)phenoxathiin-5-ium
CID 88528330
2,8-Phenoxathiindisulfonic acid
CID 411732
4-Fluorophenyl 4-phenoxyphenyl sulfone
CID 853558

Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate (CID 165436440) is 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate is COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1S(C)(=O)=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
The InChIKey is PJGHZRZMYGAJKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17O4S2.CHF3O3S/c1-23-17-12-11-14(13-20(17)26(2,21)22)25-18-9-5-3-7-15(18)24-16-8-4-6-10-19(16)25;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate has a molecular weight of 534.56 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-3-methylsulfonylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 165436440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).