4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid

C12H12O6S — CID 91457618

IUPAC4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid
SMILESCC#CC(OC(C)=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H12O6S/c1-3-4-12(17-9(2)13)18-10-5-7-11(8-6-10)19(14,15)16/h5-8,12H,1-2H3,(H,14,15,16)
InChIKeyDAPSOGZCEZAKMU-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.22
Rot. Bonds4

About 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid

4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid (PubChem CID 91457618) has the molecular formula C12H12O6S and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid
PubChem CID91457618
Molecular FormulaC12H12O6S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid
SMILESCC#CC(OC(C)=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H12O6S/c1-3-4-12(17-9(2)13)18-10-5-7-11(8-6-10)19(14,15)16/h5-8,12H,1-2H3,(H,14,15,16)
InChIKeyDAPSOGZCEZAKMU-UHFFFAOYSA-N
XLogP1.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid?
The IUPAC name of 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid (CID 91457618) is 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid?
The canonical SMILES for 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid is CC#CC(OC(C)=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid?
The InChIKey is DAPSOGZCEZAKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6S/c1-3-4-12(17-9(2)13)18-10-5-7-11(8-6-10)19(14,15)16/h5-8,12H,1-2H3,(H,14,15,16).
What are the key properties of 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid?
4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid has a molecular weight of 284.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid is sourced from PubChem (CID 91457618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).