4-(cyclohexanecarbonyloxy)benzenesulfonate

C13H15O5S- — CID 164728192

IUPAC4-(cyclohexanecarbonyloxy)benzenesulfonate
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)/p-1
InChIKeyFHSKCZVWWRBHBF-UHFFFAOYSA-M
MW283.32 g/mol
LogP2.08
Rot. Bonds3

About 4-(cyclohexanecarbonyloxy)benzenesulfonate

4-(cyclohexanecarbonyloxy)benzenesulfonate (PubChem CID 164728192) has the molecular formula C13H15O5S- and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyloxy)benzenesulfonate.

Molecular Properties

Compound Name4-(cyclohexanecarbonyloxy)benzenesulfonate
PubChem CID164728192
Molecular FormulaC13H15O5S-
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC Name4-(cyclohexanecarbonyloxy)benzenesulfonate
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)/p-1
InChIKeyFHSKCZVWWRBHBF-UHFFFAOYSA-M
XLogP2.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.08
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonyloxy)benzenesulfonate?
The IUPAC name of 4-(cyclohexanecarbonyloxy)benzenesulfonate (CID 164728192) is 4-(cyclohexanecarbonyloxy)benzenesulfonate.
What is the SMILES notation for 4-(cyclohexanecarbonyloxy)benzenesulfonate?
The canonical SMILES for 4-(cyclohexanecarbonyloxy)benzenesulfonate is O=C(Oc1ccc(S(=O)(=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of 4-(cyclohexanecarbonyloxy)benzenesulfonate?
The InChIKey is FHSKCZVWWRBHBF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(cyclohexanecarbonyloxy)benzenesulfonate?
4-(cyclohexanecarbonyloxy)benzenesulfonate has a molecular weight of 283.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyloxy)benzenesulfonate is sourced from PubChem (CID 164728192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).