(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate

C10H12O8S2 — CID 101078918

IUPAC(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate
SMILESCC(=O)c1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1O
InChIInChI=1S/C10H12O8S2/c1-6(11)7-4-5-8(17-19(2,13)14)10(9(7)12)18-20(3,15)16/h4-5,12H,1-3H3
InChIKeyYRRMLMWUHKENTR-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.27
Rot. Bonds5

About (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate

(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate (PubChem CID 101078918) has the molecular formula C10H12O8S2 and a molecular weight of 324.33 g/mol. Its IUPAC name is (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate
PubChem CID101078918
Molecular FormulaC10H12O8S2
Molecular Weight324.33 g/mol
Exact Mass324.00
IUPAC Name(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate
SMILESCC(=O)c1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1O
InChIInChI=1S/C10H12O8S2/c1-6(11)7-4-5-8(17-19(2,13)14)10(9(7)12)18-20(3,15)16/h4-5,12H,1-3H3
InChIKeyYRRMLMWUHKENTR-UHFFFAOYSA-N
XLogP0.27
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 159669792
(5-methylsulfonyloxynaphthalen-1-yl) methanesulfonate
CID 7314056
(2-hydroxyphenyl) methanesulfonate
CID 13248339
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
5,8-bis(methylsulfonyloxy)naphthalene-2-sulfonic acid
CID 10000810
1-(3-aminooxy-2-hydroxyphenyl)ethanone
CID 174471693
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
(2-chloro-4-methylsulfonylphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 57016786
4-chloro-2-methylsulfonyloxybenzoic acid
CID 18977944
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium
CID 174557605

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate?
The IUPAC name of (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate (CID 101078918) is (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate.
What is the SMILES notation for (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate?
The canonical SMILES for (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate is CC(=O)c1ccc(OS(C)(=O)=O)c(OS(C)(=O)=O)c1O.
What is the InChIKey of (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate?
The InChIKey is YRRMLMWUHKENTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O8S2/c1-6(11)7-4-5-8(17-19(2,13)14)10(9(7)12)18-20(3,15)16/h4-5,12H,1-3H3.
What are the key properties of (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate?
(4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate has a molecular weight of 324.33 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-hydroxy-2-methylsulfonyloxyphenyl) methanesulfonate is sourced from PubChem (CID 101078918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).