1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene

C19H31IO5S — CID 11060130

IUPAC1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene
SMILESCOCC[C@H](CCCS(=O)(=O)c1ccc(C)cc1)O[C@H](CCI)COC
InChIInChI=1S/C19H31IO5S/c1-16-6-8-19(9-7-16)26(21,22)14-4-5-17(11-13-23-2)25-18(10-12-20)15-24-3/h6-9,17-18H,4-5,10-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyMHWUSHJTUONIOJ-ZWKOTPCHSA-N
MW498.42 g/mol
LogP3.81
Rot. Bonds14

About 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene

1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene (PubChem CID 11060130) has the molecular formula C19H31IO5S and a molecular weight of 498.42 g/mol. Its IUPAC name is 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene
PubChem CID11060130
Molecular FormulaC19H31IO5S
Molecular Weight498.42 g/mol
Exact Mass498.09
IUPAC Name1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene
SMILESCOCC[C@H](CCCS(=O)(=O)c1ccc(C)cc1)O[C@H](CCI)COC
InChIInChI=1S/C19H31IO5S/c1-16-6-8-19(9-7-16)26(21,22)14-4-5-17(11-13-23-2)25-18(10-12-20)15-24-3/h6-9,17-18H,4-5,10-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyMHWUSHJTUONIOJ-ZWKOTPCHSA-N
XLogP3.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene with MolForge

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Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14643694
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
1-Tosyltetraethylene glycol
CID 21244009
Triethylene glycol monotosyl ester
CID 117680098
1-[6,6-Difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene
CID 54416840

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene (CID 11060130) is 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene is COCC[C@H](CCCS(=O)(=O)c1ccc(C)cc1)O[C@H](CCI)COC.
What is the InChIKey of 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene?
The InChIKey is MHWUSHJTUONIOJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H31IO5S/c1-16-6-8-19(9-7-16)26(21,22)14-4-5-17(11-13-23-2)25-18(10-12-20)15-24-3/h6-9,17-18H,4-5,10-15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene?
1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene has a molecular weight of 498.42 g/mol, XLogP of 3.81, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(2R)-4-iodo-1-methoxybutan-2-yl]oxy-6-methoxyhexyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 11060130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).