ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate

C22H27IO6S — CID 101184663

IUPACethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate
SMILESCCCC[C@@H](COc1ccc(C(=O)OCC)cc1I)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27IO6S/c1-4-6-7-18(29-30(25,26)19-11-8-16(3)9-12-19)15-28-21-13-10-17(14-20(21)23)22(24)27-5-2/h8-14,18H,4-7,15H2,1-3H3/t18-/m0/s1
InChIKeyQWJZDSZBRPBECH-SFHVURJKSA-N
MW546.42 g/mol
LogP5.12
Rot. Bonds11

About ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate

ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate (PubChem CID 101184663) has the molecular formula C22H27IO6S and a molecular weight of 546.42 g/mol. Its IUPAC name is ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate
PubChem CID101184663
Molecular FormulaC22H27IO6S
Molecular Weight546.42 g/mol
Exact Mass546.06
IUPAC Nameethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate
SMILESCCCC[C@@H](COc1ccc(C(=O)OCC)cc1I)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27IO6S/c1-4-6-7-18(29-30(25,26)19-11-8-16(3)9-12-19)15-28-21-13-10-17(14-20(21)23)22(24)27-5-2/h8-14,18H,4-7,15H2,1-3H3/t18-/m0/s1
InChIKeyQWJZDSZBRPBECH-SFHVURJKSA-N
XLogP5.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
CID 144931051
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(2S,4S,5S)-1-[4-[(2S,4S,5S)-4,5-dihydroxy-2-(4-methylphenyl)sulfonyloxydecoxy]phenoxy]-4,5-dihydroxydecan-2-yl] 4-methylbenzenesulfonate
CID 10795411
methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
CID 11092765
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078
bis((4R)-2-bromooct-1-en-4-ol);[(4R)-2-bromooct-1-en-4-yl] 4-methylbenzenesulfonate
CID 158723330

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate?
The IUPAC name of ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate (CID 101184663) is ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate.
What is the SMILES notation for ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate?
The canonical SMILES for ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate is CCCC[C@@H](COc1ccc(C(=O)OCC)cc1I)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate?
The InChIKey is QWJZDSZBRPBECH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27IO6S/c1-4-6-7-18(29-30(25,26)19-11-8-16(3)9-12-19)15-28-21-13-10-17(14-20(21)23)22(24)27-5-2/h8-14,18H,4-7,15H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate?
ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate has a molecular weight of 546.42 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate is sourced from PubChem (CID 101184663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).