[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate

C27H19O4S- — CID 174364548

IUPAC[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate
SMILESO=CC1C(c2cccc3ccccc23)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C27H20O4S/c28-16-24-22-9-3-4-11-25(22)31-27(20-14-12-18(13-15-20)17-32(29)30)26(24)23-10-5-7-19-6-1-2-8-21(19)23/h1-16,24H,17H2,(H,29,30)/p-1
InChIKeyNAAJJSPTXYINJN-UHFFFAOYSA-M
MW439.51 g/mol
LogP5.46
Rot. Bonds5

About [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate

[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate (PubChem CID 174364548) has the molecular formula C27H19O4S- and a molecular weight of 439.51 g/mol. Its IUPAC name is [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate
PubChem CID174364548
Molecular FormulaC27H19O4S-
Molecular Weight439.51 g/mol
Exact Mass439.10
IUPAC Name[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate
SMILESO=CC1C(c2cccc3ccccc23)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C27H20O4S/c28-16-24-22-9-3-4-11-25(22)31-27(20-14-12-18(13-15-20)17-32(29)30)26(24)23-10-5-7-19-6-1-2-8-21(19)23/h1-16,24H,17H2,(H,29,30)/p-1
InChIKeyNAAJJSPTXYINJN-UHFFFAOYSA-M
XLogP5.46
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174364550
[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174375895
[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174376185
[4-[4-formyl-3-(furan-2-yl)-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174365819
[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174366179
4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide
CID 174363991
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-hydroxy-9H-xanthene-9-carbaldehyde
CID 174562050
7H-benzo[c]fluorene-7-carbaldehyde
CID 175577015
2-ethyl-3-(4-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678006
9-methyl-7H-benzo[c]xanthene-7-carbaldehyde
CID 175020806

Frequently Asked Questions

What is the IUPAC name of [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate?
The IUPAC name of [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate (CID 174364548) is [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate is O=CC1C(c2cccc3ccccc23)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21.
What is the InChIKey of [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate?
The InChIKey is NAAJJSPTXYINJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20O4S/c28-16-24-22-9-3-4-11-25(22)31-27(20-14-12-18(13-15-20)17-32(29)30)26(24)23-10-5-7-19-6-1-2-8-21(19)23/h1-16,24H,17H2,(H,29,30)/p-1.
What are the key properties of [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate?
[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate has a molecular weight of 439.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174364548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).