(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate

C15H10FNO5S — CID 2133641

IUPAC(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
SMILESCc1cc(F)ccc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10FNO5S/c1-9-8-10(16)6-7-13(9)23(20,21)22-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3
InChIKeyKCBHYFBKDCBYEY-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.05
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate

(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate (PubChem CID 2133641) has the molecular formula C15H10FNO5S and a molecular weight of 335.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
PubChem CID2133641
Molecular FormulaC15H10FNO5S
Molecular Weight335.31 g/mol
Exact Mass335.03
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate
SMILESCc1cc(F)ccc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10FNO5S/c1-9-8-10(16)6-7-13(9)23(20,21)22-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3
InChIKeyKCBHYFBKDCBYEY-UHFFFAOYSA-N
XLogP2.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.05
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

methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
(1,3-dioxoisoindol-2-yl) 2-methyl-5-nitrobenzenesulfonate
CID 2197324
2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
CID 101438439
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
[5-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
CID 23023038
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
(3,4-dimethyl-2,5-dioxopyrrol-1-yl) 4-fluorobenzenesulfonate
CID 20671175
(1,3-dioxoisoindol-2-yl) furan-2-sulfonate
CID 149323023
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
[5-[2-[2-(2,5-dimethylphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,5-dimethylbenzenesulfonate
CID 87581158
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate (CID 2133641) is (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate is Cc1cc(F)ccc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate?
The InChIKey is KCBHYFBKDCBYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO5S/c1-9-8-10(16)6-7-13(9)23(20,21)22-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate has a molecular weight of 335.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-fluoro-2-methylbenzenesulfonate is sourced from PubChem (CID 2133641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).