2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium

C45H59F3O3S2 — CID 87611726

IUPAC2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCCC(F)c1ccccc1[S+](c1ccccc1C(F)CCC)c1ccccc1C(F)CCC
InChIInChI=1S/C30H36F3S.C15H24O3S/c1-4-13-25(31)22-16-7-10-19-28(22)34(29-20-11-8-17-23(29)26(32)14-5-2)30-21-12-9-18-24(30)27(33)15-6-3;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-12,16-21,25-27H,4-6,13-15H2,1-3H3;7-11H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyXBNIGVDHUKINPU-UHFFFAOYSA-M
MW769.09 g/mol
LogP14.18
Rot. Bonds16

About 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium

2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium (PubChem CID 87611726) has the molecular formula C45H59F3O3S2 and a molecular weight of 769.09 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium.

Molecular Properties

Compound Name2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium
PubChem CID87611726
Molecular FormulaC45H59F3O3S2
Molecular Weight769.09 g/mol
Exact Mass768.39
IUPAC Name2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCCC(F)c1ccccc1[S+](c1ccccc1C(F)CCC)c1ccccc1C(F)CCC
InChIInChI=1S/C30H36F3S.C15H24O3S/c1-4-13-25(31)22-16-7-10-19-28(22)34(29-20-11-8-17-23(29)26(32)14-5-2)30-21-12-9-18-24(30)27(33)15-6-3;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-12,16-21,25-27H,4-6,13-15H2,1-3H3;7-11H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyXBNIGVDHUKINPU-UHFFFAOYSA-M
XLogP14.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.09
LogP ≤ 514.18
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'}

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Related Compounds

lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
CID 172866011
[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylindol-3-yl] butanoate
CID 57201994
2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide
CID 4754046
3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
CID 11007699
4-[2-ethyl-4,6-di(propan-2-yl)benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140660554
2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene
CID 70023124
2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159249814
(1R)-1-(2-propan-2-ylphenyl)butan-1-amine
CID 55278414
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole
CID 101448498

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium?
The IUPAC name of 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium (CID 87611726) is 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium.
What is the SMILES notation for 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium?
The canonical SMILES for 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CCCC(F)c1ccccc1[S+](c1ccccc1C(F)CCC)c1ccccc1C(F)CCC.
What is the InChIKey of 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium?
The InChIKey is XBNIGVDHUKINPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36F3S.C15H24O3S/c1-4-13-25(31)22-16-7-10-19-28(22)34(29-20-11-8-17-23(29)26(32)14-5-2)30-21-12-9-18-24(30)27(33)15-6-3;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-12,16-21,25-27H,4-6,13-15H2,1-3H3;7-11H,1-6H3,(H,16,17,18)/q+1;/p-1.
What are the key properties of 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium?
2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium has a molecular weight of 769.09 g/mol, XLogP of 14.18, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-yl)benzenesulfonate;tris[2-(1-fluorobutyl)phenyl]sulfanium is sourced from PubChem (CID 87611726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).