(2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

C19H27NO5S — CID 18521181

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)ON2C(=O)CCC2=O)c(C(C)C)c1
InChIInChI=1S/C19H27NO5S/c1-11(2)14-9-15(12(3)4)19(16(10-14)13(5)6)26(23,24)25-20-17(21)7-8-18(20)22/h9-13H,7-8H2,1-6H3
InChIKeyJPLDSAMCTPJUTD-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.83
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

(2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 18521181) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID18521181
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)ON2C(=O)CCC2=O)c(C(C)C)c1
InChIInChI=1S/C19H27NO5S/c1-11(2)14-9-15(12(3)4)19(16(10-14)13(5)6)26(23,24)25-20-17(21)7-8-18(20)22/h9-13H,7-8H2,1-6H3
InChIKeyJPLDSAMCTPJUTD-UHFFFAOYSA-N
XLogP3.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.83
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) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 18521181) is (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)ON2C(=O)CCC2=O)c(C(C)C)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is JPLDSAMCTPJUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-11(2)14-9-15(12(3)4)19(16(10-14)13(5)6)26(23,24)25-20-17(21)7-8-18(20)22/h9-13H,7-8H2,1-6H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 381.49 g/mol, XLogP of 3.83, 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) 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 18521181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).