[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

C21H27IO3S — CID 134930329

IUPAC[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCCCC/C(=C/I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1)CC
InChIInChI=1S/C21H27IO3S/c1-4-6-10-19(5-2)17-22(20-11-8-7-9-12-20)25-26(23,24)21-15-13-18(3)14-16-21/h7-9,11-17H,4-6,10H2,1-3H3/b19-17+
InChIKeyQJLRBQPPCYGFEH-HTXNQAPBSA-N
MW486.42 g/mol
LogP6.48
Rot. Bonds9

About [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 134930329) has the molecular formula C21H27IO3S and a molecular weight of 486.42 g/mol. Its IUPAC name is [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID134930329
Molecular FormulaC21H27IO3S
Molecular Weight486.42 g/mol
Exact Mass486.07
IUPAC Name[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCCCC/C(=C/I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1)CC
InChIInChI=1S/C21H27IO3S/c1-4-6-10-19(5-2)17-22(20-11-8-7-9-12-20)25-26(23,24)21-15-13-18(3)14-16-21/h7-9,11-17H,4-6,10H2,1-3H3/b19-17+
InChIKeyQJLRBQPPCYGFEH-HTXNQAPBSA-N
XLogP6.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 56.48
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

(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
CID 173087347
[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate
CID 134932595
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 11727627
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
CID 134935152
CID 172832432
CID 172832432
[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930140
methyl N-(4-methylphenyl)sulfonylpentanimidate
CID 74988744
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
[hydroxy-(3-methylphenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 13334086
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485

Frequently Asked Questions

What is the IUPAC name of [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 134930329) is [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is CCCC/C(=C/I(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1)CC.
What is the InChIKey of [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is QJLRBQPPCYGFEH-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H27IO3S/c1-4-6-10-19(5-2)17-22(20-11-8-7-9-12-20)25-26(23,24)21-15-13-18(3)14-16-21/h7-9,11-17H,4-6,10H2,1-3H3/b19-17+.
What are the key properties of [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 486.42 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-2-ethylhex-1-enyl]-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134930329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).