[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate

C25H28O7S2 — CID 15090137

IUPAC[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C25H28O7S2/c1-20-8-12-24(13-9-20)33(26,27)31-17-16-23(30-18-22-6-4-3-5-7-22)19-32-34(28,29)25-14-10-21(2)11-15-25/h3-15,23H,16-19H2,1-2H3/t23-/m0/s1
InChIKeyFCVQJLSXGJVOTO-QHCPKHFHSA-N
MW504.63 g/mol
LogP4.39
Rot. Bonds12

About [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate

[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate (PubChem CID 15090137) has the molecular formula C25H28O7S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
PubChem CID15090137
Molecular FormulaC25H28O7S2
Molecular Weight504.63 g/mol
Exact Mass504.13
IUPAC Name[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)cc1
InChIInChI=1S/C25H28O7S2/c1-20-8-12-24(13-9-20)33(26,27)31-17-16-23(30-18-22-6-4-3-5-7-22)19-32-34(28,29)25-14-10-21(2)11-15-25/h3-15,23H,16-19H2,1-2H3/t23-/m0/s1
InChIKeyFCVQJLSXGJVOTO-QHCPKHFHSA-N
XLogP4.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
CID 11783781
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
CID 11636166
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate (CID 15090137) is [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](COS(=O)(=O)c2ccc(C)cc2)OCc2ccccc2)cc1.
What is the InChIKey of [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The InChIKey is FCVQJLSXGJVOTO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28O7S2/c1-20-8-12-24(13-9-20)33(26,27)31-17-16-23(30-18-22-6-4-3-5-7-22)19-32-34(28,29)25-14-10-21(2)11-15-25/h3-15,23H,16-19H2,1-2H3/t23-/m0/s1.
What are the key properties of [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate?
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate has a molecular weight of 504.63 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15090137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).