[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C45H62O3S2 — CID 87415617

IUPAC[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OS(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)c1
InChIInChI=1S/C45H62O3S2/c1-30(2)33-28-40(31(3)4)42(41(29-33)32(5)6)50(46,47)48-49(37-22-16-34(17-23-37)43(7,8)9,38-24-18-35(19-25-38)44(10,11)12)39-26-20-36(21-27-39)45(13,14)15/h16-32H,1-15H3
InChIKeyQVKYPUJKLOVDID-UHFFFAOYSA-N
MW715.12 g/mol
LogP13.55
Rot. Bonds9

About [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 87415617) has the molecular formula C45H62O3S2 and a molecular weight of 715.12 g/mol. Its IUPAC name is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID87415617
Molecular FormulaC45H62O3S2
Molecular Weight715.12 g/mol
Exact Mass714.41
IUPAC Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)OS(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)c1
InChIInChI=1S/C45H62O3S2/c1-30(2)33-28-40(31(3)4)42(41(29-33)32(5)6)50(46,47)48-49(37-22-16-34(17-23-37)43(7,8)9,38-24-18-35(19-25-38)44(10,11)12)39-26-20-36(21-27-39)45(13,14)15/h16-32H,1-15H3
InChIKeyQVKYPUJKLOVDID-UHFFFAOYSA-N
XLogP13.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.12
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
1-(4-tert-butylphenyl)sulfonyl-4-propan-2-ylbenzene
CID 57430781
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
oxiran-2-ylmethyl 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 14292099
iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate
CID 141242581
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 102339806
N-(2-aminopropyl)-4-tert-butylbenzenesulfonamide
CID 63733559
4-(4-tert-butylphenyl)sulfonyl-5-methyl-1-(4-propan-2-ylphenyl)triazole
CID 20865727
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034

Frequently Asked Questions

What is the IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 87415617) is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)OS(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(C(C)C)c1.
What is the InChIKey of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is QVKYPUJKLOVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62O3S2/c1-30(2)33-28-40(31(3)4)42(41(29-33)32(5)6)50(46,47)48-49(37-22-16-34(17-23-37)43(7,8)9,38-24-18-35(19-25-38)44(10,11)12)39-26-20-36(21-27-39)45(13,14)15/h16-32H,1-15H3.
What are the key properties of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 715.12 g/mol, XLogP of 13.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 87415617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).