4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate

C22H21FNO4S- — CID 163807478

IUPAC4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate
SMILESCc1c(CC(=O)OC(C)C)cc(-c2ccc(S(=O)[O-])cc2)n1-c1cccc(F)c1
InChIInChI=1S/C22H22FNO4S/c1-14(2)28-22(25)12-17-11-21(16-7-9-20(10-8-16)29(26)27)24(15(17)3)19-6-4-5-18(23)13-19/h4-11,13-14H,12H2,1-3H3,(H,26,27)/p-1
InChIKeyBJKIVTBMKSRGFK-UHFFFAOYSA-M
MW414.48 g/mol
LogP4.32
Rot. Bonds6

About 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate

4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate (PubChem CID 163807478) has the molecular formula C22H21FNO4S- and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate
PubChem CID163807478
Molecular FormulaC22H21FNO4S-
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate
SMILESCc1c(CC(=O)OC(C)C)cc(-c2ccc(S(=O)[O-])cc2)n1-c1cccc(F)c1
InChIInChI=1S/C22H22FNO4S/c1-14(2)28-22(25)12-17-11-21(16-7-9-20(10-8-16)29(26)27)24(15(17)3)19-6-4-5-18(23)13-19/h4-11,13-14H,12H2,1-3H3,(H,26,27)/p-1
InChIKeyBJKIVTBMKSRGFK-UHFFFAOYSA-M
XLogP4.32
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate?
The IUPAC name of 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate (CID 163807478) is 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate.
What is the SMILES notation for 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate?
The canonical SMILES for 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate is Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(=O)[O-])cc2)n1-c1cccc(F)c1.
What is the InChIKey of 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate?
The InChIKey is BJKIVTBMKSRGFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22FNO4S/c1-14(2)28-22(25)12-17-11-21(16-7-9-20(10-8-16)29(26)27)24(15(17)3)19-6-4-5-18(23)13-19/h4-11,13-14H,12H2,1-3H3,(H,26,27)/p-1.
What are the key properties of 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate?
4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate has a molecular weight of 414.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)-5-methyl-4-(2-oxo-2-propan-2-yloxyethyl)pyrrol-2-yl]benzenesulfinate is sourced from PubChem (CID 163807478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).