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

C15H10FNO5S — CID 2133640

IUPAC(1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C15H10FNO5S/c1-9-8-10(6-7-13(9)16)23(20,21)22-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3
InChIKeyJLBSSWRLMYEVNP-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.05
Rot. Bonds3

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

(1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate (PubChem CID 2133640) 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-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate
PubChem CID2133640
Molecular FormulaC15H10FNO5S
Molecular Weight335.31 g/mol
Exact Mass335.03
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C15H10FNO5S/c1-9-8-10(6-7-13(9)16)23(20,21)22-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3
InChIKeyJLBSSWRLMYEVNP-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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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate (CID 2133640) is (1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)ccc1F.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-fluoro-3-methylbenzenesulfonate?
The InChIKey is JLBSSWRLMYEVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO5S/c1-9-8-10(6-7-13(9)16)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-3-methylbenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-fluoro-3-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-3-methylbenzenesulfonate is sourced from PubChem (CID 2133640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).