(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate

C12H10FNO5S — CID 20671175

IUPAC(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
SMILESCC1=C(C)C(=O)N(OS(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H10FNO5S/c1-7-8(2)12(16)14(11(7)15)19-20(17,18)10-5-3-9(13)4-6-10/h3-6H,1-2H3
InChIKeyNIYHPCRQBWHKEQ-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.15
Rot. Bonds3

About (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate

(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate (PubChem CID 20671175) has the molecular formula C12H10FNO5S and a molecular weight of 299.28 g/mol. Its IUPAC name is (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
PubChem CID20671175
Molecular FormulaC12H10FNO5S
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
SMILESCC1=C(C)C(=O)N(OS(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H10FNO5S/c1-7-8(2)12(16)14(11(7)15)19-20(17,18)10-5-3-9(13)4-6-10/h3-6H,1-2H3
InChIKeyNIYHPCRQBWHKEQ-UHFFFAOYSA-N
XLogP1.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333
(2,5-dihydroxypyrrol-1-yl) 4-fluorobenzenesulfonate
CID 54316839
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
ethyl 4-fluorobenzenesulfonate
CID 15066302
[9-(4-fluorophenyl)sulfonyloxy-3,5,8,10-tetrahydroxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl] 4-fluorobenzenesulfonate
CID 90892534
(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
CID 2133641
[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-methylbenzenesulfonate
CID 129438810
(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
CID 139975695
[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate
CID 87581119

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate?
The IUPAC name of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate (CID 20671175) is (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate?
The canonical SMILES for (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate is CC1=C(C)C(=O)N(OS(=O)(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate?
The InChIKey is NIYHPCRQBWHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO5S/c1-7-8(2)12(16)14(11(7)15)19-20(17,18)10-5-3-9(13)4-6-10/h3-6H,1-2H3.
What are the key properties of (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate?
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate has a molecular weight of 299.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 20671175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).