4-acetyloxybenzenesulfinic acid

C8H8O4S — CID 57096893

IUPAC4-acetyloxybenzenesulfinic acid
SMILESCC(=O)Oc1ccc(S(=O)O)cc1
InChIInChI=1S/C8H8O4S/c1-6(9)12-7-2-4-8(5-3-7)13(10)11/h2-5H,1H3,(H,10,11)
InChIKeyLTOIYKBUBDVLFR-UHFFFAOYSA-N
MW200.22 g/mol
LogP1.19
Rot. Bonds2

About 4-acetyloxybenzenesulfinic acid

4-acetyloxybenzenesulfinic acid (PubChem CID 57096893) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is 4-acetyloxybenzenesulfinic acid.

Molecular Properties

Compound Name4-acetyloxybenzenesulfinic acid
PubChem CID57096893
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name4-acetyloxybenzenesulfinic acid
SMILESCC(=O)Oc1ccc(S(=O)O)cc1
InChIInChI=1S/C8H8O4S/c1-6(9)12-7-2-4-8(5-3-7)13(10)11/h2-5H,1H3,(H,10,11)
InChIKeyLTOIYKBUBDVLFR-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-carbonochloridoylphenyl) acetate
CID 2756254
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
phenyl acetate;hydroiodide
CID 172788123
[4-(dimethylamino)phenyl] acetate
CID 586356
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-(disulfanyl)phenyl] acetate
CID 175006225

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybenzenesulfinic acid?
The IUPAC name of 4-acetyloxybenzenesulfinic acid (CID 57096893) is 4-acetyloxybenzenesulfinic acid.
What is the SMILES notation for 4-acetyloxybenzenesulfinic acid?
The canonical SMILES for 4-acetyloxybenzenesulfinic acid is CC(=O)Oc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-acetyloxybenzenesulfinic acid?
The InChIKey is LTOIYKBUBDVLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-6(9)12-7-2-4-8(5-3-7)13(10)11/h2-5H,1H3,(H,10,11).
What are the key properties of 4-acetyloxybenzenesulfinic acid?
4-acetyloxybenzenesulfinic acid has a molecular weight of 200.22 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybenzenesulfinic acid is sourced from PubChem (CID 57096893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).