4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid

C26H35NO6S — CID 24863836

IUPAC4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid
SMILESCCCCCCCCCCCCC12C=CC(O1)C1C(=O)N(c3ccc(S(=O)(=O)O)cc3)C(=O)C12
InChIInChI=1S/C26H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-17-26-18-16-21(33-26)22-23(26)25(29)27(24(22)28)19-12-14-20(15-13-19)34(30,31)32/h12-16,18,21-23H,2-11,17H2,1H3,(H,30,31,32)
InChIKeyVPWFDWNFIBEHSY-UHFFFAOYSA-N
MW489.63 g/mol
LogP5.06
Rot. Bonds13

About 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid

4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid (PubChem CID 24863836) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid
PubChem CID24863836
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Name4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid
SMILESCCCCCCCCCCCCC12C=CC(O1)C1C(=O)N(c3ccc(S(=O)(=O)O)cc3)C(=O)C12
InChIInChI=1S/C26H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-17-26-18-16-21(33-26)22-23(26)25(29)27(24(22)28)19-12-14-20(15-13-19)34(30,31)32/h12-16,18,21-23H,2-11,17H2,1H3,(H,30,31,32)
InChIKeyVPWFDWNFIBEHSY-UHFFFAOYSA-N
XLogP5.06
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid (CID 24863836) is 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid is CCCCCCCCCCCCC12C=CC(O1)C1C(=O)N(c3ccc(S(=O)(=O)O)cc3)C(=O)C12.
What is the InChIKey of 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid?
The InChIKey is VPWFDWNFIBEHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-17-26-18-16-21(33-26)22-23(26)25(29)27(24(22)28)19-12-14-20(15-13-19)34(30,31)32/h12-16,18,21-23H,2-11,17H2,1H3,(H,30,31,32).
What are the key properties of 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid?
4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid has a molecular weight of 489.63 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 24863836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).