6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione

C25H31NO4S2 — CID 13442317

IUPAC6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione
SMILESCCCCCCCCCCSc1cc(S(=O)(=O)c2ccccc2)cc2c1C(=O)N(C)C2=O
InChIInChI=1S/C25H31NO4S2/c1-3-4-5-6-7-8-9-13-16-31-22-18-20(32(29,30)19-14-11-10-12-15-19)17-21-23(22)25(28)26(2)24(21)27/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3
InChIKeyZBMZHKSLSZAJHV-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.98
Rot. Bonds12

About 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione

6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione (PubChem CID 13442317) has the molecular formula C25H31NO4S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione
PubChem CID13442317
Molecular FormulaC25H31NO4S2
Molecular Weight473.66 g/mol
Exact Mass473.17
IUPAC Name6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione
SMILESCCCCCCCCCCSc1cc(S(=O)(=O)c2ccccc2)cc2c1C(=O)N(C)C2=O
InChIInChI=1S/C25H31NO4S2/c1-3-4-5-6-7-8-9-13-16-31-22-18-20(32(29,30)19-14-11-10-12-15-19)17-21-23(22)25(28)26(2)24(21)27/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3
InChIKeyZBMZHKSLSZAJHV-UHFFFAOYSA-N
XLogP5.98
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione?
The IUPAC name of 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione (CID 13442317) is 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione.
What is the SMILES notation for 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione?
The canonical SMILES for 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione is CCCCCCCCCCSc1cc(S(=O)(=O)c2ccccc2)cc2c1C(=O)N(C)C2=O.
What is the InChIKey of 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione?
The InChIKey is ZBMZHKSLSZAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S2/c1-3-4-5-6-7-8-9-13-16-31-22-18-20(32(29,30)19-14-11-10-12-15-19)17-21-23(22)25(28)26(2)24(21)27/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione?
6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione has a molecular weight of 473.66 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4-decylsulfanyl-2-methylisoindole-1,3-dione is sourced from PubChem (CID 13442317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).