[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate

C15H16O8S2 — CID 155126037

IUPAC[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(=O)c(OCc2ccc(S(C)(=O)=O)cc2)co1
InChIInChI=1S/C15H16O8S2/c1-24(17,18)13-5-3-11(4-6-13)8-22-15-10-21-12(7-14(15)16)9-23-25(2,19)20/h3-7,10H,8-9H2,1-2H3
InChIKeyZOJYFCNMJPEDST-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.10
Rot. Bonds7

About [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate

[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate (PubChem CID 155126037) has the molecular formula C15H16O8S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate
PubChem CID155126037
Molecular FormulaC15H16O8S2
Molecular Weight388.42 g/mol
Exact Mass388.03
IUPAC Name[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(=O)c(OCc2ccc(S(C)(=O)=O)cc2)co1
InChIInChI=1S/C15H16O8S2/c1-24(17,18)13-5-3-11(4-6-13)8-22-15-10-21-12(7-14(15)16)9-23-25(2,19)20/h3-7,10H,8-9H2,1-2H3
InChIKeyZOJYFCNMJPEDST-UHFFFAOYSA-N
XLogP1.10
TPSA116.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate?
The IUPAC name of [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate (CID 155126037) is [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate?
The canonical SMILES for [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cc(=O)c(OCc2ccc(S(C)(=O)=O)cc2)co1.
What is the InChIKey of [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate?
The InChIKey is ZOJYFCNMJPEDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O8S2/c1-24(17,18)13-5-3-11(4-6-13)8-22-15-10-21-12(7-14(15)16)9-23-25(2,19)20/h3-7,10H,8-9H2,1-2H3.
What are the key properties of [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate?
[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate has a molecular weight of 388.42 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 155126037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).