[(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate

C17H20O6S2 — CID 2733348

IUPAC[(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O6S2/c1-13-4-8-16(9-5-13)24(18,19)22-12-15(3)23-25(20,21)17-10-6-14(2)7-11-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyQSFWYZTZYVIPGD-HNNXBMFYSA-N
MW384.48 g/mol
LogP2.80
Rot. Bonds7

About [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate

[(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate (PubChem CID 2733348) has the molecular formula C17H20O6S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
PubChem CID2733348
Molecular FormulaC17H20O6S2
Molecular Weight384.48 g/mol
Exact Mass384.07
IUPAC Name[(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O6S2/c1-13-4-8-16(9-5-13)24(18,19)22-12-15(3)23-25(20,21)17-10-6-14(2)7-11-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyQSFWYZTZYVIPGD-HNNXBMFYSA-N
XLogP2.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate (CID 2733348) is [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The InChIKey is QSFWYZTZYVIPGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20O6S2/c1-13-4-8-16(9-5-13)24(18,19)22-12-15(3)23-25(20,21)17-10-6-14(2)7-11-17/h4-11,15H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
[(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate has a molecular weight of 384.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2733348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).