[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

C30H38O10S2 — CID 101238588

IUPAC[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILESCCOCCO[C@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C30H38O10S2/c1-5-36-18-19-37-29(21-39-41(31,32)27-14-6-23(2)7-15-27)30(38-20-25-10-12-26(35-4)13-11-25)22-40-42(33,34)28-16-8-24(3)9-17-28/h6-17,29-30H,5,18-22H2,1-4H3/t29-,30-/m1/s1
InChIKeyYYLXYBMVYGIINL-LOYHVIPDSA-N
MW622.76 g/mol
LogP4.43
Rot. Bonds18

About [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate

[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 101238588) has the molecular formula C30H38O10S2 and a molecular weight of 622.76 g/mol. Its IUPAC name is [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
PubChem CID101238588
Molecular FormulaC30H38O10S2
Molecular Weight622.76 g/mol
Exact Mass622.19
IUPAC Name[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
SMILESCCOCCO[C@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1
InChIInChI=1S/C30H38O10S2/c1-5-36-18-19-37-29(21-39-41(31,32)27-14-6-23(2)7-15-27)30(38-20-25-10-12-26(35-4)13-11-25)22-40-42(33,34)28-16-8-24(3)9-17-28/h6-17,29-30H,5,18-22H2,1-4H3/t29-,30-/m1/s1
InChIKeyYYLXYBMVYGIINL-LOYHVIPDSA-N
XLogP4.43
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
CID 134962077
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 101483005
(2R,3S)-4-[(4-methoxyphenyl)methoxy]-3-[(4-methylphenyl)methoxy]butane-1,2-diol
CID 140633173
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
2-[2-(2-ethoxyethoxy)ethoxy]ethanethiol;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158546099
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
2-[2-[2-[2-[2-[2-[2-[(4-dodecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 24748954
1-[[(2S,3S)-3-(2-ethoxyethoxy)-2-methylhex-5-ynoxy]methyl]-4-methoxybenzene
CID 134942819

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate (CID 101238588) is [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is CCOCCO[C@H](COS(=O)(=O)c1ccc(C)cc1)[C@@H](COS(=O)(=O)c1ccc(C)cc1)OCc1ccc(OC)cc1.
What is the InChIKey of [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is YYLXYBMVYGIINL-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H38O10S2/c1-5-36-18-19-37-29(21-39-41(31,32)27-14-6-23(2)7-15-27)30(38-20-25-10-12-26(35-4)13-11-25)22-40-42(33,34)28-16-8-24(3)9-17-28/h6-17,29-30H,5,18-22H2,1-4H3/t29-,30-/m1/s1.
What are the key properties of [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate?
[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 622.76 g/mol, XLogP of 4.43, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101238588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).