(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate

C14H15NO6S — CID 139975703

IUPAC(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate
SMILESCCCCOc1ccc(S(=O)(=O)ON2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H15NO6S/c1-2-3-10-20-11-4-6-12(7-5-11)22(18,19)21-15-13(16)8-9-14(15)17/h4-9H,2-3,10H2,1H3
InChIKeyUXRRRPWJHAADSL-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.41
Rot. Bonds7

About (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate

(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate (PubChem CID 139975703) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate
PubChem CID139975703
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate
SMILESCCCCOc1ccc(S(=O)(=O)ON2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H15NO6S/c1-2-3-10-20-11-4-6-12(7-5-11)22(18,19)21-15-13(16)8-9-14(15)17/h4-9H,2-3,10H2,1H3
InChIKeyUXRRRPWJHAADSL-UHFFFAOYSA-N
XLogP1.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate (CID 139975703) is (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate is CCCCOc1ccc(S(=O)(=O)ON2C(=O)C=CC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate?
The InChIKey is UXRRRPWJHAADSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S/c1-2-3-10-20-11-4-6-12(7-5-11)22(18,19)21-15-13(16)8-9-14(15)17/h4-9H,2-3,10H2,1H3.
What are the key properties of (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate?
(2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate has a molecular weight of 325.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 4-butoxybenzenesulfonate is sourced from PubChem (CID 139975703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).