5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride

C8H7FN2O4S — CID 154880726

IUPAC5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride
SMILESO=[N+]([O-])c1ccc2c(c1)CN(S(=O)(=O)F)C2
InChIInChI=1S/C8H7FN2O4S/c9-16(14,15)10-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H,4-5H2
InChIKeyQGBGQOWHMCQESN-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.12
Rot. Bonds2

About 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride

5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride (PubChem CID 154880726) has the molecular formula C8H7FN2O4S and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride.

Molecular Properties

Compound Name5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride
PubChem CID154880726
Molecular FormulaC8H7FN2O4S
Molecular Weight246.22 g/mol
Exact Mass246.01
IUPAC Name5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride
SMILESO=[N+]([O-])c1ccc2c(c1)CN(S(=O)(=O)F)C2
InChIInChI=1S/C8H7FN2O4S/c9-16(14,15)10-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H,4-5H2
InChIKeyQGBGQOWHMCQESN-UHFFFAOYSA-N
XLogP1.12
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479
2-fluoro-2-(5-nitro-1,3-dihydroisoindol-2-yl)propanal
CID 174656563
2-(1-methylsulfanylazetidin-3-yl)-5-nitro-1,3-dihydroisoindole
CID 176837849
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
2,6-dinitro-9H-fluorene
CID 3582885
1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
1-cyclohexylsulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 122630596
5-nitro-3H-indole
CID 22320744
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride?
The IUPAC name of 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride (CID 154880726) is 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride.
What is the SMILES notation for 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride?
The canonical SMILES for 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride is O=[N+]([O-])c1ccc2c(c1)CN(S(=O)(=O)F)C2.
What is the InChIKey of 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride?
The InChIKey is QGBGQOWHMCQESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O4S/c9-16(14,15)10-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H,4-5H2.
What are the key properties of 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride?
5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride has a molecular weight of 246.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride is sourced from PubChem (CID 154880726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).