[4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate

C20H20O4S — CID 155523274

IUPAC[4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)C1CCCCC1
InChIInChI=1S/C20H20O4S/c21-25(22,19-4-2-1-3-5-19)24-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-23-20/h6-14,19H,1-5H2
InChIKeyJXCKMVKUCTUQFN-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.14
Rot. Bonds4

About [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate

[4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate (PubChem CID 155523274) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate.

Molecular Properties

Compound Name[4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate
PubChem CID155523274
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name[4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)C1CCCCC1
InChIInChI=1S/C20H20O4S/c21-25(22,19-4-2-1-3-5-19)24-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-23-20/h6-14,19H,1-5H2
InChIKeyJXCKMVKUCTUQFN-UHFFFAOYSA-N
XLogP5.14
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate?
The IUPAC name of [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate (CID 155523274) is [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate.
What is the SMILES notation for [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate?
The canonical SMILES for [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate is O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)C1CCCCC1.
What is the InChIKey of [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate?
The InChIKey is JXCKMVKUCTUQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c21-25(22,19-4-2-1-3-5-19)24-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-23-20/h6-14,19H,1-5H2.
What are the key properties of [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate?
[4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate has a molecular weight of 356.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-5-yl)phenyl] cyclohexanesulfonate is sourced from PubChem (CID 155523274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).