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

C31H30O7S2 — CID 71570037

IUPAC1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(CC(=O)CC(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30O7S2/c1-37-26-17-13-23(14-18-26)30(39(33,34)28-9-5-3-6-10-28)21-25(32)22-31(24-15-19-27(38-2)20-16-24)40(35,36)29-11-7-4-8-12-29/h3-20,30-31H,21-22H2,1-2H3
InChIKeyRGNASDKPESCGPM-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.78
Rot. Bonds12

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

1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one (PubChem CID 71570037) has the molecular formula C31H30O7S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
PubChem CID71570037
Molecular FormulaC31H30O7S2
Molecular Weight578.71 g/mol
Exact Mass578.14
IUPAC Name1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
SMILESCOc1ccc(C(CC(=O)CC(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30O7S2/c1-37-26-17-13-23(14-18-26)30(39(33,34)28-9-5-3-6-10-28)21-25(32)22-31(24-15-19-27(38-2)20-16-24)40(35,36)29-11-7-4-8-12-29/h3-20,30-31H,21-22H2,1-2H3
InChIKeyRGNASDKPESCGPM-UHFFFAOYSA-N
XLogP5.78
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one (CID 71570037) is 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one is COc1ccc(C(CC(=O)CC(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one?
The InChIKey is RGNASDKPESCGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O7S2/c1-37-26-17-13-23(14-18-26)30(39(33,34)28-9-5-3-6-10-28)21-25(32)22-31(24-15-19-27(38-2)20-16-24)40(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-methoxyphenyl)pentan-3-one?
1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one has a molecular weight of 578.71 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(benzenesulfonyl)-1,5-bis(4-methoxyphenyl)pentan-3-one is sourced from PubChem (CID 71570037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).