2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid

C20H16O8S — CID 75593414

IUPAC2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid
SMILESCC(=O)Oc1c(CC(=O)O)ccc2cc(-c3ccc(S(C)(=O)=O)cc3)c(=O)oc12
InChIInChI=1S/C20H16O8S/c1-11(21)27-18-14(10-17(22)23)4-3-13-9-16(20(24)28-19(13)18)12-5-7-15(8-6-12)29(2,25)26/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyRNLRZSMITYJDRL-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.42
Rot. Bonds5

About 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid

2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid (PubChem CID 75593414) has the molecular formula C20H16O8S and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid
PubChem CID75593414
Molecular FormulaC20H16O8S
Molecular Weight416.41 g/mol
Exact Mass416.06
IUPAC Name2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid
SMILESCC(=O)Oc1c(CC(=O)O)ccc2cc(-c3ccc(S(C)(=O)=O)cc3)c(=O)oc12
InChIInChI=1S/C20H16O8S/c1-11(21)27-18-14(10-17(22)23)4-3-13-9-16(20(24)28-19(13)18)12-5-7-15(8-6-12)29(2,25)26/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyRNLRZSMITYJDRL-UHFFFAOYSA-N
XLogP2.42
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid?
The IUPAC name of 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid (CID 75593414) is 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid.
What is the SMILES notation for 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid?
The canonical SMILES for 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid is CC(=O)Oc1c(CC(=O)O)ccc2cc(-c3ccc(S(C)(=O)=O)cc3)c(=O)oc12.
What is the InChIKey of 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid?
The InChIKey is RNLRZSMITYJDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8S/c1-11(21)27-18-14(10-17(22)23)4-3-13-9-16(20(24)28-19(13)18)12-5-7-15(8-6-12)29(2,25)26/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid?
2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid has a molecular weight of 416.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-acetyloxy-3-(4-methylsulfonylphenyl)-2-oxochromen-7-yl]acetic acid is sourced from PubChem (CID 75593414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).