dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate

C29H23F3O3S2 — CID 11049821

IUPACdimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1cccc(-c2cccc3cccc(-c4cccc5ccccc45)c23)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H23S.CHF3O3S/c1-29(2)23-14-5-13-22(19-23)25-16-7-11-21-12-8-18-27(28(21)25)26-17-6-10-20-9-3-4-15-24(20)26;2-1(3,4)8(5,6)7/h3-19H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySURWRORBBASBJU-UHFFFAOYSA-M
MW540.63 g/mol
LogP7.62
Rot. Bonds3

About dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate

dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 11049821) has the molecular formula C29H23F3O3S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID11049821
Molecular FormulaC29H23F3O3S2
Molecular Weight540.63 g/mol
Exact Mass540.10
IUPAC Namedimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate
SMILESC[S+](C)c1cccc(-c2cccc3cccc(-c4cccc5ccccc45)c23)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H23S.CHF3O3S/c1-29(2)23-14-5-13-22(19-23)25-16-7-11-21-12-8-18-27(28(21)25)26-17-6-10-20-9-3-4-15-24(20)26;2-1(3,4)8(5,6)7/h3-19H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeySURWRORBBASBJU-UHFFFAOYSA-M
XLogP7.62
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
CID 18688732
9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane
CID 162622536
10-(4-naphthalen-1-ylphenyl)-9-phenyl-2-(8-phenylnaphthalen-1-yl)anthracene
CID 123378764
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4-(5-phenylnaphthalen-1-yl)-6-(8-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076845
2-naphthalen-1-yl-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(8-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076868
bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
CID 159165480
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170291271
4-[4-hydroxy-3-(3-naphthalen-1-ylphenyl)phenyl]sulfonyl-2-(3-naphthalen-1-ylphenyl)phenol
CID 176827854

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate (CID 11049821) is dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate is C[S+](C)c1cccc(-c2cccc3cccc(-c4cccc5ccccc45)c23)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is SURWRORBBASBJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23S.CHF3O3S/c1-29(2)23-14-5-13-22(19-23)25-16-7-11-21-12-8-18-27(28(21)25)26-17-6-10-20-9-3-4-15-24(20)26;2-1(3,4)8(5,6)7/h3-19H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate?
dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 540.63 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(8-naphthalen-1-ylnaphthalen-1-yl)phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 11049821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).