[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

C18H17IO4S — CID 134930140

IUPAC[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)c2ccc(C)o2)cc1
InChIInChI=1S/C18H17IO4S/c1-14-8-11-17(12-9-14)24(20,21)23-19(16-6-4-3-5-7-16)18-13-10-15(2)22-18/h3-13H,1-2H3
InChIKeyKVKAGQRYRXZCTG-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.76
Rot. Bonds5

About [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 134930140) has the molecular formula C18H17IO4S and a molecular weight of 456.30 g/mol. Its IUPAC name is [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID134930140
Molecular FormulaC18H17IO4S
Molecular Weight456.30 g/mol
Exact Mass455.99
IUPAC Name[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccccc2)c2ccc(C)o2)cc1
InChIInChI=1S/C18H17IO4S/c1-14-8-11-17(12-9-14)24(20,21)23-19(16-6-4-3-5-7-16)18-13-10-15(2)22-18/h3-13H,1-2H3
InChIKeyKVKAGQRYRXZCTG-UHFFFAOYSA-N
XLogP4.76
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[phenyl-[2,4,6-tri(propan-2-yl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
CID 153461158
[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
bis-(4-methylphenyl)sulfonyloxybismuthanyl 4-methylbenzenesulfonate
CID 140663364
[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate
CID 71368115
[hydroxy-(3-methylphenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 13334086
(diphenyl-λ3-iodanyl) methyl sulfate
CID 140653140
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912
methyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-lambda3-iodanyl]but-2-enoate
CID 15354605
[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930329
diphenylalumanyl 4-methylbenzenesulfonate
CID 139725088

Frequently Asked Questions

What is the IUPAC name of [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 134930140) is [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(c2ccccc2)c2ccc(C)o2)cc1.
What is the InChIKey of [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is KVKAGQRYRXZCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IO4S/c1-14-8-11-17(12-9-14)24(20,21)23-19(16-6-4-3-5-7-16)18-13-10-15(2)22-18/h3-13H,1-2H3.
What are the key properties of [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 456.30 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134930140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).