1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one

C31H30O5S2 — CID 71569884

IUPAC1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30O5S2/c1-23-13-17-25(18-14-23)30(37(33,34)28-9-5-3-6-10-28)21-27(32)22-31(26-19-15-24(2)16-20-26)38(35,36)29-11-7-4-8-12-29/h3-20,30-31H,21-22H2,1-2H3
InChIKeyZQRZTAXLHPEWSF-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.38
Rot. Bonds10

About 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one

1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one (PubChem CID 71569884) has the molecular formula C31H30O5S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one
PubChem CID71569884
Molecular FormulaC31H30O5S2
Molecular Weight546.71 g/mol
Exact Mass546.15
IUPAC Name1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one
SMILESCc1ccc(C(CC(=O)CC(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30O5S2/c1-23-13-17-25(18-14-23)30(37(33,34)28-9-5-3-6-10-28)21-27(32)22-31(26-19-15-24(2)16-20-26)38(35,36)29-11-7-4-8-12-29/h3-20,30-31H,21-22H2,1-2H3
InChIKeyZQRZTAXLHPEWSF-UHFFFAOYSA-N
XLogP6.38
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one (CID 71569884) is 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one is Cc1ccc(C(CC(=O)CC(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one?
The InChIKey is ZQRZTAXLHPEWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O5S2/c1-23-13-17-25(18-14-23)30(37(33,34)28-9-5-3-6-10-28)21-27(32)22-31(26-19-15-24(2)16-20-26)38(35,36)29-11-7-4-8-12-29/h3-20,30-31H,21-22H2,1-2H3.
What are the key properties of 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one?
1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one has a molecular weight of 546.71 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(benzenesulfonyl)-1,5-bis(4-methylphenyl)pentan-3-one is sourced from PubChem (CID 71569884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).