8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one

C16H16O6S — CID 123361967

IUPAC8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one
SMILESCOc1ccc2c(c1OS(O)(O)c1ccccc1)COC(=O)C2
InChIInChI=1S/C16H16O6S/c1-20-14-8-7-11-9-15(17)21-10-13(11)16(14)22-23(18,19)12-5-3-2-4-6-12/h2-8,18-19H,9-10H2,1H3
InChIKeyRVZCGQVOSSOUAI-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.40
Rot. Bonds4

About 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one

8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one (PubChem CID 123361967) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one
PubChem CID123361967
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one
SMILESCOc1ccc2c(c1OS(O)(O)c1ccccc1)COC(=O)C2
InChIInChI=1S/C16H16O6S/c1-20-14-8-7-11-9-15(17)21-10-13(11)16(14)22-23(18,19)12-5-3-2-4-6-12/h2-8,18-19H,9-10H2,1H3
InChIKeyRVZCGQVOSSOUAI-UHFFFAOYSA-N
XLogP3.40
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one?
The IUPAC name of 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one (CID 123361967) is 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one?
The canonical SMILES for 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one is COc1ccc2c(c1OS(O)(O)c1ccccc1)COC(=O)C2.
What is the InChIKey of 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one?
The InChIKey is RVZCGQVOSSOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S/c1-20-14-8-7-11-9-15(17)21-10-13(11)16(14)22-23(18,19)12-5-3-2-4-6-12/h2-8,18-19H,9-10H2,1H3.
What are the key properties of 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one?
8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one has a molecular weight of 336.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[dihydroxy(phenyl)-λ4-sulfanyl]oxy-7-methoxy-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 123361967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).