3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate

C20H26O6S3 — CID 15793674

IUPAC3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCSCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O6S3/c1-17-5-9-19(10-6-17)28(21,22)25-13-3-15-27-16-4-14-26-29(23,24)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3
InChIKeyQWDPTCLJEKBLFV-UHFFFAOYSA-N
MW458.62 g/mol
LogP3.93
Rot. Bonds12

About 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate

3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate (PubChem CID 15793674) has the molecular formula C20H26O6S3 and a molecular weight of 458.62 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate
PubChem CID15793674
Molecular FormulaC20H26O6S3
Molecular Weight458.62 g/mol
Exact Mass458.09
IUPAC Name3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCSCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O6S3/c1-17-5-9-19(10-6-17)28(21,22)25-13-3-15-27-16-4-14-26-29(23,24)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3
InChIKeyQWDPTCLJEKBLFV-UHFFFAOYSA-N
XLogP3.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate (CID 15793674) is 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCSCCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate?
The InChIKey is QWDPTCLJEKBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S3/c1-17-5-9-19(10-6-17)28(21,22)25-13-3-15-27-16-4-14-26-29(23,24)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate?
3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate has a molecular weight of 458.62 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15793674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).