4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium

C43H58O3S2 — CID 172866011

IUPAC4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c([S+](c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H51S.C7H8O3S/c1-22(2)28-18-31(24(5)6)35(32(19-28)25(7)8)37(30-16-14-13-15-17-30)36-33(26(9)10)20-29(23(3)4)21-34(36)27(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h13-27H,1-12H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZZSGQRFFFVIIES-UHFFFAOYSA-M
MW687.07 g/mol
LogP12.42
Rot. Bonds10

About 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium

4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium (PubChem CID 172866011) has the molecular formula C43H58O3S2 and a molecular weight of 687.07 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
PubChem CID172866011
Molecular FormulaC43H58O3S2
Molecular Weight687.07 g/mol
Exact Mass686.38
IUPAC Name4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
SMILESCC(C)c1cc(C(C)C)c([S+](c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C36H51S.C7H8O3S/c1-22(2)28-18-31(24(5)6)35(32(19-28)25(7)8)37(30-16-14-13-15-17-30)36-33(26(9)10)20-29(23(3)4)21-34(36)27(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h13-27H,1-12H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZZSGQRFFFVIIES-UHFFFAOYSA-M
XLogP12.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.07
LogP ≤ 512.42
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

benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
CID 172726229
[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
CID 153461158
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
The IUPAC name of 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium (CID 172866011) is 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium.
What is the SMILES notation for 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
The canonical SMILES for 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium is CC(C)c1cc(C(C)C)c([S+](c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
The InChIKey is ZZSGQRFFFVIIES-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51S.C7H8O3S/c1-22(2)28-18-31(24(5)6)35(32(19-28)25(7)8)37(30-16-14-13-15-17-30)36-33(26(9)10)20-29(23(3)4)21-34(36)27(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h13-27H,1-12H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium?
4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium has a molecular weight of 687.07 g/mol, XLogP of 12.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 172866011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).