5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one

C26H24O5S3 — CID 68781745

IUPAC5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one
SMILESCCCc1cc(=O)sc2cc(S(=O)(=O)c3ccc(C)cc3)cc(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C26H24O5S3/c1-4-5-19-14-25(27)32-23-15-22(33(28,29)20-10-6-17(2)7-11-20)16-24(26(19)23)34(30,31)21-12-8-18(3)9-13-21/h6-16H,4-5H2,1-3H3
InChIKeyBSTVBIXRXNSVAO-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.50
Rot. Bonds6

About 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one

5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one (PubChem CID 68781745) has the molecular formula C26H24O5S3 and a molecular weight of 512.67 g/mol. Its IUPAC name is 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one.

Molecular Properties

Compound Name5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one
PubChem CID68781745
Molecular FormulaC26H24O5S3
Molecular Weight512.67 g/mol
Exact Mass512.08
IUPAC Name5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one
SMILESCCCc1cc(=O)sc2cc(S(=O)(=O)c3ccc(C)cc3)cc(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C26H24O5S3/c1-4-5-19-14-25(27)32-23-15-22(33(28,29)20-10-6-17(2)7-11-20)16-24(26(19)23)34(30,31)21-12-8-18(3)9-13-21/h6-16H,4-5H2,1-3H3
InChIKeyBSTVBIXRXNSVAO-UHFFFAOYSA-N
XLogP5.50
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one?
The IUPAC name of 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one (CID 68781745) is 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one.
What is the SMILES notation for 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one?
The canonical SMILES for 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one is CCCc1cc(=O)sc2cc(S(=O)(=O)c3ccc(C)cc3)cc(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one?
The InChIKey is BSTVBIXRXNSVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5S3/c1-4-5-19-14-25(27)32-23-15-22(33(28,29)20-10-6-17(2)7-11-20)16-24(26(19)23)34(30,31)21-12-8-18(3)9-13-21/h6-16H,4-5H2,1-3H3.
What are the key properties of 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one?
5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one has a molecular weight of 512.67 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis-(4-methylphenyl)sulfonyl-4-propylthiochromen-2-one is sourced from PubChem (CID 68781745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).