2-acetyloxy-4-methylbenzenesulfonic acid

C9H10O5S — CID 19387707

IUPAC2-acetyloxy-4-methylbenzenesulfonic acid
SMILESCC(=O)Oc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C9H10O5S/c1-6-3-4-9(15(11,12)13)8(5-6)14-7(2)10/h3-5H,1-2H3,(H,11,12,13)
InChIKeyYVYPMXFXVLYIGA-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.17
Rot. Bonds2

About 2-acetyloxy-4-methylbenzenesulfonic acid

2-acetyloxy-4-methylbenzenesulfonic acid (PubChem CID 19387707) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-acetyloxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-acetyloxy-4-methylbenzenesulfonic acid
PubChem CID19387707
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2-acetyloxy-4-methylbenzenesulfonic acid
SMILESCC(=O)Oc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C9H10O5S/c1-6-3-4-9(15(11,12)13)8(5-6)14-7(2)10/h3-5H,1-2H3,(H,11,12,13)
InChIKeyYVYPMXFXVLYIGA-UHFFFAOYSA-N
XLogP1.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-chlorosulfonyl-4-methylphenyl) acetate
CID 55279906
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-[2-(dimethylamino)ethoxy]-4-methylbenzenesulfonic acid
CID 87290604
(6-methylnaphthalen-1-yl) acetate
CID 14143439
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
potassium 5-methyl-2-sulfophenolate
CID 101301357
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate
CID 175144478
trimethylsilyl 2-acetyloxy-4-methylbenzoate
CID 91734092
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-methylbenzenesulfonic acid?
The IUPAC name of 2-acetyloxy-4-methylbenzenesulfonic acid (CID 19387707) is 2-acetyloxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-acetyloxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-acetyloxy-4-methylbenzenesulfonic acid is CC(=O)Oc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-acetyloxy-4-methylbenzenesulfonic acid?
The InChIKey is YVYPMXFXVLYIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-6-3-4-9(15(11,12)13)8(5-6)14-7(2)10/h3-5H,1-2H3,(H,11,12,13).
What are the key properties of 2-acetyloxy-4-methylbenzenesulfonic acid?
2-acetyloxy-4-methylbenzenesulfonic acid has a molecular weight of 230.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 19387707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).