[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate

C28H35IO3S — CID 153461158

IUPAC[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C28H35IO3S/c1-19(2)23-17-26(20(3)4)28(27(18-23)21(5)6)29(24-11-9-8-10-12-24)32-33(30,31)25-15-13-22(7)14-16-25/h8-21H,1-7H3
InChIKeyGHDBWJGKYDGXMC-UHFFFAOYSA-N
MW578.56 g/mol
LogP8.23
Rot. Bonds8

About [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate

[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 153461158) has the molecular formula C28H35IO3S and a molecular weight of 578.56 g/mol. Its IUPAC name is [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID153461158
Molecular FormulaC28H35IO3S
Molecular Weight578.56 g/mol
Exact Mass578.14
IUPAC Name[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C28H35IO3S/c1-19(2)23-17-26(20(3)4)28(27(18-23)21(5)6)29(24-11-9-8-10-12-24)32-33(30,31)25-15-13-22(7)14-16-25/h8-21H,1-7H3
InChIKeyGHDBWJGKYDGXMC-UHFFFAOYSA-N
XLogP8.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930140
4-methylbenzenesulfonate;phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]sulfanium
CID 172866011
[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 139822492
[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 122367143
CID 172832432
CID 172832432
[hydroxy-(3-methylphenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 13334086
[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 5268808
diphenylalumanyl 4-methylbenzenesulfonate
CID 139725088
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930329

Frequently Asked Questions

What is the IUPAC name of [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate (CID 153461158) is [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(c2ccccc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.
What is the InChIKey of [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is GHDBWJGKYDGXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35IO3S/c1-19(2)23-17-26(20(3)4)28(27(18-23)21(5)6)29(24-11-9-8-10-12-24)32-33(30,31)25-15-13-22(7)14-16-25/h8-21H,1-7H3.
What are the key properties of [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate?
[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 578.56 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 153461158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).