4-(cyclohexanecarbonyloxy)benzenesulfonic acid

C13H16O5S — CID 56605910

IUPAC4-(cyclohexanecarbonyloxy)benzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C13H16O5S/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17/h6-10H,1-5H2,(H,15,16,17)
InChIKeyFHSKCZVWWRBHBF-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.42
Rot. Bonds3

About 4-(cyclohexanecarbonyloxy)benzenesulfonic acid

4-(cyclohexanecarbonyloxy)benzenesulfonic acid (PubChem CID 56605910) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(cyclohexanecarbonyloxy)benzenesulfonic acid
PubChem CID56605910
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name4-(cyclohexanecarbonyloxy)benzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C13H16O5S/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17/h6-10H,1-5H2,(H,15,16,17)
InChIKeyFHSKCZVWWRBHBF-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonyloxy)benzenesulfonic acid?
The IUPAC name of 4-(cyclohexanecarbonyloxy)benzenesulfonic acid (CID 56605910) is 4-(cyclohexanecarbonyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(cyclohexanecarbonyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(cyclohexanecarbonyloxy)benzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-(cyclohexanecarbonyloxy)benzenesulfonic acid?
The InChIKey is FHSKCZVWWRBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17/h6-10H,1-5H2,(H,15,16,17).
What are the key properties of 4-(cyclohexanecarbonyloxy)benzenesulfonic acid?
4-(cyclohexanecarbonyloxy)benzenesulfonic acid has a molecular weight of 284.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyloxy)benzenesulfonic acid is sourced from PubChem (CID 56605910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).