1,3-bis-(4-methylphenyl)sulfonylpropan-2-one

C17H18O5S2 — CID 4098479

IUPAC1,3-bis-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S2/c1-13-3-7-16(8-4-13)23(19,20)11-15(18)12-24(21,22)17-9-5-14(2)6-10-17/h3-10H,11-12H2,1-2H3
InChIKeyPVUWDZWMHBVHGR-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.12
Rot. Bonds6

About 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one

1,3-bis-(4-methylphenyl)sulfonylpropan-2-one (PubChem CID 4098479) has the molecular formula C17H18O5S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1,3-bis-(4-methylphenyl)sulfonylpropan-2-one
PubChem CID4098479
Molecular FormulaC17H18O5S2
Molecular Weight366.46 g/mol
Exact Mass366.06
IUPAC Name1,3-bis-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S2/c1-13-3-7-16(8-4-13)23(19,20)11-15(18)12-24(21,22)17-9-5-14(2)6-10-17/h3-10H,11-12H2,1-2H3
InChIKeyPVUWDZWMHBVHGR-UHFFFAOYSA-N
XLogP2.12
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one?
The IUPAC name of 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one (CID 4098479) is 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one is Cc1ccc(S(=O)(=O)CC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one?
The InChIKey is PVUWDZWMHBVHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S2/c1-13-3-7-16(8-4-13)23(19,20)11-15(18)12-24(21,22)17-9-5-14(2)6-10-17/h3-10H,11-12H2,1-2H3.
What are the key properties of 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one?
1,3-bis-(4-methylphenyl)sulfonylpropan-2-one has a molecular weight of 366.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis-(4-methylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 4098479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).