10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate

C23H21F3O4S2 — CID 165436417

IUPAC10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H21OS.CHF3O3S/c1-22(2,3)16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)23-19-9-5-7-11-21(19)24;2-1(3,4)8(5,6)7/h4-15H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHTUSBVLTDITWAN-UHFFFAOYSA-M
MW482.55 g/mol
LogP6.24
Rot. Bonds1

About 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate

10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate (PubChem CID 165436417) has the molecular formula C23H21F3O4S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate
PubChem CID165436417
Molecular FormulaC23H21F3O4S2
Molecular Weight482.55 g/mol
Exact Mass482.08
IUPAC Name10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H21OS.CHF3O3S/c1-22(2,3)16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)23-19-9-5-7-11-21(19)24;2-1(3,4)8(5,6)7/h4-15H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHTUSBVLTDITWAN-UHFFFAOYSA-M
XLogP6.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.24
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

10-Phenylphenoxathiin-10-ium;trifluoromethanesulfonate
CID 139049577
3-Fluoro-2-(4-phenylphenyl)-1,4lambda6-benzoxathiine 4,4-dioxide
CID 162410469
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623266
10-(2-methoxy-5-(trifluoromethyl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436401
10-(4-isobutoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436436
10-(2-isobutoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436438
N-phenoxathiin-10-ium-10-yl-1,1-diphenylmethanimine;trifluoromethanesulfonate
CID 168353793
10-(4-Methylphenyl)phenoxathiin-10-ium
CID 59713131
(1E)-2,2-difluoro-1-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethylidene]spiro[2.5]octane
CID 16098181
6-Fluoro-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
CID 18324953
2-(4-Methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]chromene-4-thione
CID 18325021
1-(2-Phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996457

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate (CID 165436417) is 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate is CC(C)(C)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
The InChIKey is HTUSBVLTDITWAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21OS.CHF3O3S/c1-22(2,3)16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)23-19-9-5-7-11-21(19)24;2-1(3,4)8(5,6)7/h4-15H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate?
10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate has a molecular weight of 482.55 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)phenoxathiin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 165436417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).