4-acetyloxybenzenesulfonate

C8H7O5S- — CID 19373831

IUPAC4-acetyloxybenzenesulfonate
SMILESCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H8O5S/c1-6(9)13-7-2-4-8(5-3-7)14(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
InChIKeyPCWITQSPDHVTKN-UHFFFAOYSA-M
MW215.21 g/mol
LogP0.52
Rot. Bonds2

About 4-acetyloxybenzenesulfonate

4-acetyloxybenzenesulfonate (PubChem CID 19373831) has the molecular formula C8H7O5S- and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-acetyloxybenzenesulfonate.

Molecular Properties

Compound Name4-acetyloxybenzenesulfonate
PubChem CID19373831
Molecular FormulaC8H7O5S-
Molecular Weight215.21 g/mol
Exact Mass215.00
IUPAC Name4-acetyloxybenzenesulfonate
SMILESCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H8O5S/c1-6(9)13-7-2-4-8(5-3-7)14(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
InChIKeyPCWITQSPDHVTKN-UHFFFAOYSA-M
XLogP0.52
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Bis(4-chlorosulfonylphenyl) ether
CID 8484
4-Propoxybenzenesulfonamide
CID 21978067
4-Butoxybenzenesulfonamide
CID 2049187
4-Ethoxybenzenesulfonamide
CID 3724005
Sodium 2-(nonanoyloxy)benzenesulfonate
CID 23665774
4-Sulfophenylmethallyl ether
CID 23677970
4-Methoxybenzenesulfonyl chloride
CID 7401
Ethyl 2-(4-sulfamoylphenoxy)propanoate
CID 2725665
Sulfonyldi(4,1-phenylene) diacetate
CID 228533
2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-propionyloxy)-benzenesulfonyl]-phenyl ester
CID 14010416
4-Methoxybenzenesulfonic acid
CID 604723
Benzenesulfonyl chloride, 4-(1,1,2,2-tetrafluoroethoxy)-
CID 110411

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybenzenesulfonate?
The IUPAC name of 4-acetyloxybenzenesulfonate (CID 19373831) is 4-acetyloxybenzenesulfonate.
What is the SMILES notation for 4-acetyloxybenzenesulfonate?
The canonical SMILES for 4-acetyloxybenzenesulfonate is CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-acetyloxybenzenesulfonate?
The InChIKey is PCWITQSPDHVTKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5S/c1-6(9)13-7-2-4-8(5-3-7)14(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1.
What are the key properties of 4-acetyloxybenzenesulfonate?
4-acetyloxybenzenesulfonate has a molecular weight of 215.21 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybenzenesulfonate is sourced from PubChem (CID 19373831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).