[4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid

C21H16O5S — CID 174365819

IUPAC[4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=CC1C(c2ccco2)=C(c2ccc(CS(=O)O)cc2)Oc2ccccc21
InChIInChI=1S/C21H16O5S/c22-12-17-16-4-1-2-5-18(16)26-21(20(17)19-6-3-11-25-19)15-9-7-14(8-10-15)13-27(23)24/h1-12,17H,13H2,(H,23,24)
InChIKeyRMBCZQBFOLORFN-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.24
Rot. Bonds5

About [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid

[4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid (PubChem CID 174365819) has the molecular formula C21H16O5S and a molecular weight of 380.42 g/mol. Its IUPAC name is [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid
PubChem CID174365819
Molecular FormulaC21H16O5S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Name[4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid
SMILESO=CC1C(c2ccco2)=C(c2ccc(CS(=O)O)cc2)Oc2ccccc21
InChIInChI=1S/C21H16O5S/c22-12-17-16-4-1-2-5-18(16)26-21(20(17)19-6-3-11-25-19)15-9-7-14(8-10-15)13-27(23)24/h1-12,17H,13H2,(H,23,24)
InChIKeyRMBCZQBFOLORFN-UHFFFAOYSA-N
XLogP4.24
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174376185
[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174375895
[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174366179
[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate
CID 174364548
[4-[3-(2-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174364550
[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174363983
4-[3-(4-chlorophenyl)-4-formyl-4H-chromen-2-yl]benzenesulfonamide
CID 174374747
4-(4-formyl-3-pyridin-4-yl-4H-chromen-2-yl)benzenesulfonamide
CID 174365455
4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide
CID 174363991
2-ethyl-3-(4-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678006
4-hydroxy-9H-xanthene-9-carbaldehyde
CID 174562050
2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde
CID 174665847

Frequently Asked Questions

What is the IUPAC name of [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid (CID 174365819) is [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid is O=CC1C(c2ccco2)=C(c2ccc(CS(=O)O)cc2)Oc2ccccc21.
What is the InChIKey of [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid?
The InChIKey is RMBCZQBFOLORFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5S/c22-12-17-16-4-1-2-5-18(16)26-21(20(17)19-6-3-11-25-19)15-9-7-14(8-10-15)13-27(23)24/h1-12,17H,13H2,(H,23,24).
What are the key properties of [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid?
[4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid has a molecular weight of 380.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174365819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).