[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate

C19H17FNO4S- — CID 174384620

IUPAC[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
SMILESCC1(C)OC(c2ccc(CS(=O)[O-])c(F)c2)=C(c2ccc(N)cc2)C1=O
InChIInChI=1S/C19H18FNO4S/c1-19(2)18(22)16(11-5-7-14(21)8-6-11)17(25-19)12-3-4-13(10-26(23)24)15(20)9-12/h3-9H,10,21H2,1-2H3,(H,23,24)/p-1
InChIKeyQFCXLKDQQODNGA-UHFFFAOYSA-M
MW374.41 g/mol
LogP3.03
Rot. Bonds4

About [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate

[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate (PubChem CID 174384620) has the molecular formula C19H17FNO4S- and a molecular weight of 374.41 g/mol. Its IUPAC name is [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
PubChem CID174384620
Molecular FormulaC19H17FNO4S-
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
SMILESCC1(C)OC(c2ccc(CS(=O)[O-])c(F)c2)=C(c2ccc(N)cc2)C1=O
InChIInChI=1S/C19H18FNO4S/c1-19(2)18(22)16(11-5-7-14(21)8-6-11)17(25-19)12-3-4-13(10-26(23)24)15(20)9-12/h3-9H,10,21H2,1-2H3,(H,23,24)/p-1
InChIKeyQFCXLKDQQODNGA-UHFFFAOYSA-M
XLogP3.03
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate?
The IUPAC name of [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate (CID 174384620) is [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate.
What is the SMILES notation for [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate?
The canonical SMILES for [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate is CC1(C)OC(c2ccc(CS(=O)[O-])c(F)c2)=C(c2ccc(N)cc2)C1=O.
What is the InChIKey of [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate?
The InChIKey is QFCXLKDQQODNGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18FNO4S/c1-19(2)18(22)16(11-5-7-14(21)8-6-11)17(25-19)12-3-4-13(10-26(23)24)15(20)9-12/h3-9H,10,21H2,1-2H3,(H,23,24)/p-1.
What are the key properties of [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate?
[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate has a molecular weight of 374.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate is sourced from PubChem (CID 174384620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).