[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate

C18H14FNO7S — CID 58472776

IUPAC[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OS(C)(=O)=O)cc12
InChIInChI=1S/C18H14FNO7S/c1-3-14(21)17-12-8-16(27-28(2,24)25)13(20(22)23)9-15(12)26-18(17)10-4-6-11(19)7-5-10/h4-9H,3H2,1-2H3
InChIKeyIOQBMZUTMKXISK-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.08
Rot. Bonds6

About [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate

[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate (PubChem CID 58472776) has the molecular formula C18H14FNO7S and a molecular weight of 407.38 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
PubChem CID58472776
Molecular FormulaC18H14FNO7S
Molecular Weight407.38 g/mol
Exact Mass407.05
IUPAC Name[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OS(C)(=O)=O)cc12
InChIInChI=1S/C18H14FNO7S/c1-3-14(21)17-12-8-16(27-28(2,24)25)13(20(22)23)9-15(12)26-18(17)10-4-6-11(19)7-5-10/h4-9H,3H2,1-2H3
InChIKeyIOQBMZUTMKXISK-UHFFFAOYSA-N
XLogP4.08
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(4-fluorophenoxy)phenyl]-6-nitro-5-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
CID 87368018
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 67354947
azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride
CID 159870842
ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 161153046
ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 130468942
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
CID 141091885
2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide
CID 118384367
[6-[bis(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 59275442
1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one
CID 58472571
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate?
The IUPAC name of [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate (CID 58472776) is [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate.
What is the SMILES notation for [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate?
The canonical SMILES for [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OS(C)(=O)=O)cc12.
What is the InChIKey of [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate?
The InChIKey is IOQBMZUTMKXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO7S/c1-3-14(21)17-12-8-16(27-28(2,24)25)13(20(22)23)9-15(12)26-18(17)10-4-6-11(19)7-5-10/h4-9H,3H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate?
[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate has a molecular weight of 407.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate is sourced from PubChem (CID 58472776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).