(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate

C20H19NO5S — CID 100820407

IUPAC(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3ccc(C4CCCCC4)cc3)ccc21
InChIInChI=1S/C20H19NO5S/c22-19-17-11-10-16(12-18(17)20(23)21-19)27(24,25)26-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,21,22,23)
InChIKeyNETAOTCYWRCIMD-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.39
Rot. Bonds4

About (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate

(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate (PubChem CID 100820407) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate
PubChem CID100820407
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3ccc(C4CCCCC4)cc3)ccc21
InChIInChI=1S/C20H19NO5S/c22-19-17-11-10-16(12-18(17)20(23)21-19)27(24,25)26-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,21,22,23)
InChIKeyNETAOTCYWRCIMD-UHFFFAOYSA-N
XLogP3.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate?
The IUPAC name of (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate (CID 100820407) is (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate.
What is the SMILES notation for (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate?
The canonical SMILES for (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate is O=C1NC(=O)c2cc(S(=O)(=O)Oc3ccc(C4CCCCC4)cc3)ccc21.
What is the InChIKey of (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate?
The InChIKey is NETAOTCYWRCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c22-19-17-11-10-16(12-18(17)20(23)21-19)27(24,25)26-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,21,22,23).
What are the key properties of (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate?
(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate has a molecular weight of 385.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate is sourced from PubChem (CID 100820407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).