1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione

C16H13NO5S — CID 15185319

IUPAC1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione
SMILESO=C1OC(=O)C2c3c(ccn3S(=O)(=O)c3ccccc3)CCC12
InChIInChI=1S/C16H13NO5S/c18-15-12-7-6-10-8-9-17(14(10)13(12)16(19)22-15)23(20,21)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7H2
InChIKeyDLFNHASIWYTDBH-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.45
Rot. Bonds2

About 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione

1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione (PubChem CID 15185319) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione
PubChem CID15185319
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione
SMILESO=C1OC(=O)C2c3c(ccn3S(=O)(=O)c3ccccc3)CCC12
InChIInChI=1S/C16H13NO5S/c18-15-12-7-6-10-8-9-17(14(10)13(12)16(19)22-15)23(20,21)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7H2
InChIKeyDLFNHASIWYTDBH-UHFFFAOYSA-N
XLogP1.45
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione?
The IUPAC name of 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione (CID 15185319) is 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione.
What is the SMILES notation for 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione?
The canonical SMILES for 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione is O=C1OC(=O)C2c3c(ccn3S(=O)(=O)c3ccccc3)CCC12.
What is the InChIKey of 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione?
The InChIKey is DLFNHASIWYTDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c18-15-12-7-6-10-8-9-17(14(10)13(12)16(19)22-15)23(20,21)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7H2.
What are the key properties of 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione?
1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione has a molecular weight of 331.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione is sourced from PubChem (CID 15185319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).