4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one

C33H24O8S2 — CID 22743464

IUPAC4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)c2c(Cc3c(S(=O)(=O)c4ccc(C)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C33H24O8S2/c1-20-11-15-22(16-12-20)42(36,37)30-24-7-3-5-9-28(24)40-32(34)26(30)19-27-31(25-8-4-6-10-29(25)41-33(27)35)43(38,39)23-17-13-21(2)14-18-23/h3-18H,19H2,1-2H3
InChIKeyIMMUVKRSTYFCLE-UHFFFAOYSA-N
MW612.68 g/mol
LogP5.77
Rot. Bonds6

About 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one

4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one (PubChem CID 22743464) has the molecular formula C33H24O8S2 and a molecular weight of 612.68 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one
PubChem CID22743464
Molecular FormulaC33H24O8S2
Molecular Weight612.68 g/mol
Exact Mass612.09
IUPAC Name4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCc1ccc(S(=O)(=O)c2c(Cc3c(S(=O)(=O)c4ccc(C)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C33H24O8S2/c1-20-11-15-22(16-12-20)42(36,37)30-24-7-3-5-9-28(24)40-32(34)26(30)19-27-31(25-8-4-6-10-29(25)41-33(27)35)43(38,39)23-17-13-21(2)14-18-23/h3-18H,19H2,1-2H3
InChIKeyIMMUVKRSTYFCLE-UHFFFAOYSA-N
XLogP5.77
TPSA128.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one (CID 22743464) is 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one is Cc1ccc(S(=O)(=O)c2c(Cc3c(S(=O)(=O)c4ccc(C)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The InChIKey is IMMUVKRSTYFCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O8S2/c1-20-11-15-22(16-12-20)42(36,37)30-24-7-3-5-9-28(24)40-32(34)26(30)19-27-31(25-8-4-6-10-29(25)41-33(27)35)43(38,39)23-17-13-21(2)14-18-23/h3-18H,19H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one?
4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one has a molecular weight of 612.68 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-3-[[4-(4-methylphenyl)sulfonyl-2-oxochromen-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 22743464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).