1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate

C19H22O8S2 — CID 15411251

IUPAC1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate
SMILESCC(=O)OC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O8S2/c1-14-4-8-18(9-5-14)28(21,22)25-12-17(27-16(3)20)13-26-29(23,24)19-10-6-15(2)7-11-19/h4-11,17H,12-13H2,1-3H3
InChIKeyBDMPRFJURBIFRQ-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.35
Rot. Bonds9

About 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate

1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate (PubChem CID 15411251) has the molecular formula C19H22O8S2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate.

Molecular Properties

Compound Name1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate
PubChem CID15411251
Molecular FormulaC19H22O8S2
Molecular Weight442.51 g/mol
Exact Mass442.08
IUPAC Name1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate
SMILESCC(=O)OC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O8S2/c1-14-4-8-18(9-5-14)28(21,22)25-12-17(27-16(3)20)13-26-29(23,24)19-10-6-15(2)7-11-19/h4-11,17H,12-13H2,1-3H3
InChIKeyBDMPRFJURBIFRQ-UHFFFAOYSA-N
XLogP2.35
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate?
The IUPAC name of 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate (CID 15411251) is 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate.
What is the SMILES notation for 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate?
The canonical SMILES for 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate is CC(=O)OC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate?
The InChIKey is BDMPRFJURBIFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O8S2/c1-14-4-8-18(9-5-14)28(21,22)25-12-17(27-16(3)20)13-26-29(23,24)19-10-6-15(2)7-11-19/h4-11,17H,12-13H2,1-3H3.
What are the key properties of 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate?
1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate has a molecular weight of 442.51 g/mol, XLogP of 2.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis-(4-methylphenyl)sulfonyloxypropan-2-yl acetate is sourced from PubChem (CID 15411251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).