[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate

C20H26O5S — CID 134962077

IUPAC[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CO[C@H](C)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O5S/c1-15-5-11-20(12-6-15)26(21,22)25-13-16(2)17(3)24-14-18-7-9-19(23-4)10-8-18/h5-12,16-17H,13-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyZYWUQUAIOHSFOC-DLBZAZTESA-N
MW378.49 g/mol
LogP3.95
Rot. Bonds9

About [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate

[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate (PubChem CID 134962077) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
PubChem CID134962077
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CO[C@H](C)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O5S/c1-15-5-11-20(12-6-15)26(21,22)25-13-16(2)17(3)24-14-18-7-9-19(23-4)10-8-18/h5-12,16-17H,13-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyZYWUQUAIOHSFOC-DLBZAZTESA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-2-(2-ethoxyethoxy)-3-[(4-methoxyphenyl)methoxy]-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101238588
[(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
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
(4-methoxyphenyl)methyl 4-ethenylbenzenesulfonate
CID 86126985
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[(2S)-2-[(3aR,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 124587561
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate (CID 134962077) is [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate is COc1ccc(CO[C@H](C)[C@@H](C)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate?
The InChIKey is ZYWUQUAIOHSFOC-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26O5S/c1-15-5-11-20(12-6-15)26(21,22)25-13-16(2)17(3)24-14-18-7-9-19(23-4)10-8-18/h5-12,16-17H,13-14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate?
[(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate has a molecular weight of 378.49 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(4-methoxyphenyl)methoxy]-2-methylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134962077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).