4-(2-propylbenzoyl)oxybenzenesulfonic acid

C16H16O5S — CID 56636055

IUPAC4-(2-propylbenzoyl)oxybenzenesulfonic acid
SMILESCCCc1ccccc1C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H16O5S/c1-2-5-12-6-3-4-7-15(12)16(17)21-13-8-10-14(11-9-13)22(18,19)20/h3-4,6-11H,2,5H2,1H3,(H,18,19,20)
InChIKeyYUWISPRFDVCEQE-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.11
Rot. Bonds5

About 4-(2-propylbenzoyl)oxybenzenesulfonic acid

4-(2-propylbenzoyl)oxybenzenesulfonic acid (PubChem CID 56636055) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-(2-propylbenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-propylbenzoyl)oxybenzenesulfonic acid
PubChem CID56636055
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name4-(2-propylbenzoyl)oxybenzenesulfonic acid
SMILESCCCc1ccccc1C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H16O5S/c1-2-5-12-6-3-4-7-15(12)16(17)21-13-8-10-14(11-9-13)22(18,19)20/h3-4,6-11H,2,5H2,1H3,(H,18,19,20)
InChIKeyYUWISPRFDVCEQE-UHFFFAOYSA-N
XLogP3.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.11
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

(4-pentylphenyl) 2-propylbenzoate
CID 135341256
phenyl 2-butylbenzoate
CID 22439993
methane;methyl 2-propylbenzoate
CID 167647144
butyl 2-propylbenzoate
CID 20558593
phenyl 4-hydroxy-2-propylbenzoate
CID 70366089
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate
CID 19824484
barium(2+);bis(2-propylbenzoate)
CID 101299930
4-hexanoyloxybenzenesulfonic acid
CID 12010409
tert-butyl 2-propylbenzenecarboperoxoate
CID 175022160
(3,4-dimethylphenyl) 2-(2-phenylethyl)benzoate
CID 19181435
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544

Frequently Asked Questions

What is the IUPAC name of 4-(2-propylbenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 4-(2-propylbenzoyl)oxybenzenesulfonic acid (CID 56636055) is 4-(2-propylbenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 4-(2-propylbenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 4-(2-propylbenzoyl)oxybenzenesulfonic acid is CCCc1ccccc1C(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-propylbenzoyl)oxybenzenesulfonic acid?
The InChIKey is YUWISPRFDVCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-2-5-12-6-3-4-7-15(12)16(17)21-13-8-10-14(11-9-13)22(18,19)20/h3-4,6-11H,2,5H2,1H3,(H,18,19,20).
What are the key properties of 4-(2-propylbenzoyl)oxybenzenesulfonic acid?
4-(2-propylbenzoyl)oxybenzenesulfonic acid has a molecular weight of 320.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylbenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 56636055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).