(2,3-dimethylphenyl) hydroxy sulfate

C8H10O5S — CID 171785866

IUPAC(2,3-dimethylphenyl) hydroxy sulfate
SMILESCc1cccc(OS(=O)(=O)OO)c1C
InChIInChI=1S/C8H10O5S/c1-6-4-3-5-8(7(6)2)12-14(10,11)13-9/h3-5,9H,1-2H3
InChIKeyXTEDASUTYMVYKK-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.42
Rot. Bonds3

About (2,3-dimethylphenyl) hydroxy sulfate

(2,3-dimethylphenyl) hydroxy sulfate (PubChem CID 171785866) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is (2,3-dimethylphenyl) hydroxy sulfate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) hydroxy sulfate
PubChem CID171785866
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name(2,3-dimethylphenyl) hydroxy sulfate
SMILESCc1cccc(OS(=O)(=O)OO)c1C
InChIInChI=1S/C8H10O5S/c1-6-4-3-5-8(7(6)2)12-14(10,11)13-9/h3-5,9H,1-2H3
InChIKeyXTEDASUTYMVYKK-UHFFFAOYSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbenzenesulfonoperoxoic acid
CID 175563588
bis(2,3-dimethylphenyl) carbonate
CID 23435013
bis(2,6-dimethylphenyl) sulfate
CID 150501347
(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 46823320
2,3-dimethylphenol;sulfuric acid
CID 70184177
N-[2-(2,3-dimethylphenoxy)ethyl]propane-1-sulfonamide
CID 113100955
(3-methoxy-2-methylphenyl) methanesulfonate
CID 88541782
(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
2,3-dimethylbenzoyl iodide
CID 87941796
2-(2,3-dimethylphenoxy)-3-ethylbenzamide
CID 69236548
(2,3-dimethylphenyl) N-ethylcarbamate
CID 127545689

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) hydroxy sulfate?
The IUPAC name of (2,3-dimethylphenyl) hydroxy sulfate (CID 171785866) is (2,3-dimethylphenyl) hydroxy sulfate.
What is the SMILES notation for (2,3-dimethylphenyl) hydroxy sulfate?
The canonical SMILES for (2,3-dimethylphenyl) hydroxy sulfate is Cc1cccc(OS(=O)(=O)OO)c1C.
What is the InChIKey of (2,3-dimethylphenyl) hydroxy sulfate?
The InChIKey is XTEDASUTYMVYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c1-6-4-3-5-8(7(6)2)12-14(10,11)13-9/h3-5,9H,1-2H3.
What are the key properties of (2,3-dimethylphenyl) hydroxy sulfate?
(2,3-dimethylphenyl) hydroxy sulfate has a molecular weight of 218.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) hydroxy sulfate is sourced from PubChem (CID 171785866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).