[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate

C30H30O6S2 — CID 13053257

IUPAC[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(c2ccccc2)C(COS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H30O6S2/c1-23-13-17-27(18-14-23)37(31,32)35-21-29(25-9-5-3-6-10-25)30(26-11-7-4-8-12-26)22-36-38(33,34)28-19-15-24(2)16-20-28/h3-20,29-30H,21-22H2,1-2H3
InChIKeyPFXFMAXBCFUHFW-UHFFFAOYSA-N
MW550.70 g/mol
LogP5.98
Rot. Bonds11

About [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate

[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate (PubChem CID 13053257) has the molecular formula C30H30O6S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
PubChem CID13053257
Molecular FormulaC30H30O6S2
Molecular Weight550.70 g/mol
Exact Mass550.15
IUPAC Name[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(c2ccccc2)C(COS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H30O6S2/c1-23-13-17-27(18-14-23)37(31,32)35-21-29(25-9-5-3-6-10-25)30(26-11-7-4-8-12-26)22-36-38(33,34)28-19-15-24(2)16-20-28/h3-20,29-30H,21-22H2,1-2H3
InChIKeyPFXFMAXBCFUHFW-UHFFFAOYSA-N
XLogP5.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
CID 87788497
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
CID 11279388
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate (CID 13053257) is [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(c2ccccc2)C(COS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate?
The InChIKey is PFXFMAXBCFUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O6S2/c1-23-13-17-27(18-14-23)37(31,32)35-21-29(25-9-5-3-6-10-25)30(26-11-7-4-8-12-26)22-36-38(33,34)28-19-15-24(2)16-20-28/h3-20,29-30H,21-22H2,1-2H3.
What are the key properties of [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate?
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate has a molecular weight of 550.70 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13053257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).