2-(acetyloxymethyl)benzenesulfonic acid

C9H10O5S — CID 154193734

IUPAC2-(acetyloxymethyl)benzenesulfonic acid
SMILESCC(=O)OCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H10O5S/c1-7(10)14-6-8-4-2-3-5-9(8)15(11,12)13/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyOTPOCHHFUHFZMI-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.00
Rot. Bonds3

About 2-(acetyloxymethyl)benzenesulfonic acid

2-(acetyloxymethyl)benzenesulfonic acid (PubChem CID 154193734) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-(acetyloxymethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)benzenesulfonic acid
PubChem CID154193734
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2-(acetyloxymethyl)benzenesulfonic acid
SMILESCC(=O)OCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C9H10O5S/c1-7(10)14-6-8-4-2-3-5-9(8)15(11,12)13/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyOTPOCHHFUHFZMI-UHFFFAOYSA-N
XLogP1.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2-methylphenyl)methyl acetate
CID 143177732
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
(2-sulfanylphenyl)methyl acetate
CID 118370744
(2-acetyloxyphenyl)methyl acetate
CID 10889107
(2-propylphenyl)methyl acetate
CID 18363688
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
CID 170949242

Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)benzenesulfonic acid?
The IUPAC name of 2-(acetyloxymethyl)benzenesulfonic acid (CID 154193734) is 2-(acetyloxymethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(acetyloxymethyl)benzenesulfonic acid?
The canonical SMILES for 2-(acetyloxymethyl)benzenesulfonic acid is CC(=O)OCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(acetyloxymethyl)benzenesulfonic acid?
The InChIKey is OTPOCHHFUHFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-7(10)14-6-8-4-2-3-5-9(8)15(11,12)13/h2-5H,6H2,1H3,(H,11,12,13).
What are the key properties of 2-(acetyloxymethyl)benzenesulfonic acid?
2-(acetyloxymethyl)benzenesulfonic acid has a molecular weight of 230.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)benzenesulfonic acid is sourced from PubChem (CID 154193734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).