[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate

C27H25FO3S2 — CID 87460415

IUPAC[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate
SMILESCc1ccc(S(OS(=O)(=O)c2ccccc2F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25FO3S2/c1-20-8-14-23(15-9-20)32(24-16-10-21(2)11-17-24,25-18-12-22(3)13-19-25)31-33(29,30)27-7-5-4-6-26(27)28/h4-19H,1-3H3
InChIKeyNKAPIJNYCLMJQN-UHFFFAOYSA-N
MW480.63 g/mol
LogP7.35
Rot. Bonds6

About [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate

[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate (PubChem CID 87460415) has the molecular formula C27H25FO3S2 and a molecular weight of 480.63 g/mol. Its IUPAC name is [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate
PubChem CID87460415
Molecular FormulaC27H25FO3S2
Molecular Weight480.63 g/mol
Exact Mass480.12
IUPAC Name[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate
SMILESCc1ccc(S(OS(=O)(=O)c2ccccc2F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25FO3S2/c1-20-8-14-23(15-9-20)32(24-16-10-21(2)11-17-24,25-18-12-22(3)13-19-25)31-33(29,30)27-7-5-4-6-26(27)28/h4-19H,1-3H3
InChIKeyNKAPIJNYCLMJQN-UHFFFAOYSA-N
XLogP7.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87459274
[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997930
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
2-fluoro-1-(2-fluorophenyl)sulfonyl-4-methylbenzene
CID 162721199
(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
CID 78786953
[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87484191
[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
CID 57050758
lithium;2-fluorobenzenesulfonate;trifluoroborane
CID 160988464
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
CID 172832432
CID 172832432
[(2-fluorophenyl)methyl-bis(2-hydroxyethyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139752776

Frequently Asked Questions

What is the IUPAC name of [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate?
The IUPAC name of [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate (CID 87460415) is [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate.
What is the SMILES notation for [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate?
The canonical SMILES for [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate is Cc1ccc(S(OS(=O)(=O)c2ccccc2F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate?
The InChIKey is NKAPIJNYCLMJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO3S2/c1-20-8-14-23(15-9-20)32(24-16-10-21(2)11-17-24,25-18-12-22(3)13-19-25)31-33(29,30)27-7-5-4-6-26(27)28/h4-19H,1-3H3.
What are the key properties of [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate?
[tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate has a molecular weight of 480.63 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-methylphenyl)-λ4-sulfanyl] 2-fluorobenzenesulfonate is sourced from PubChem (CID 87460415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).