(2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate

C14H17NO5S — CID 58836410

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H17NO5S/c1-2-3-4-11-5-7-12(8-6-11)21(18,19)20-15-13(16)9-10-14(15)17/h5-8H,2-4,9-10H2,1H3
InChIKeyQPGATPKPNDBZAD-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.80
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate

(2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate (PubChem CID 58836410) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate
PubChem CID58836410
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H17NO5S/c1-2-3-4-11-5-7-12(8-6-11)21(18,19)20-15-13(16)9-10-14(15)17/h5-8H,2-4,9-10H2,1H3
InChIKeyQPGATPKPNDBZAD-UHFFFAOYSA-N
XLogP1.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate (CID 58836410) is (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate is CCCCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate?
The InChIKey is QPGATPKPNDBZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-3-4-11-5-7-12(8-6-11)21(18,19)20-15-13(16)9-10-14(15)17/h5-8H,2-4,9-10H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate has a molecular weight of 311.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-butylbenzenesulfonate is sourced from PubChem (CID 58836410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).