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

C23H16FO4S- — CID 174375895

IUPAC[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
SMILESO=CC1C(c2cccc(F)c2)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C23H17FO4S/c24-18-5-3-4-17(12-18)22-20(13-25)19-6-1-2-7-21(19)28-23(22)16-10-8-15(9-11-16)14-29(26)27/h1-13,20H,14H2,(H,26,27)/p-1
InChIKeyRBGDZJRQIHMTQG-UHFFFAOYSA-M
MW407.44 g/mol
LogP4.45
Rot. Bonds5

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

[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate (PubChem CID 174375895) has the molecular formula C23H16FO4S- and a molecular weight of 407.44 g/mol. Its IUPAC name is [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
PubChem CID174375895
Molecular FormulaC23H16FO4S-
Molecular Weight407.44 g/mol
Exact Mass407.08
IUPAC Name[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
SMILESO=CC1C(c2cccc(F)c2)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C23H17FO4S/c24-18-5-3-4-17(12-18)22-20(13-25)19-6-1-2-7-21(19)28-23(22)16-10-8-15(9-11-16)14-29(26)27/h1-13,20H,14H2,(H,26,27)/p-1
InChIKeyRBGDZJRQIHMTQG-UHFFFAOYSA-M
XLogP4.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.45
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-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate
CID 174364548
[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174376185
2-ethyl-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665888
[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
3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde
CID 174801175
2-ethyl-3-(4-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678006
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-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678002

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate (CID 174375895) is [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate is O=CC1C(c2cccc(F)c2)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21.
What is the InChIKey of [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
The InChIKey is RBGDZJRQIHMTQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17FO4S/c24-18-5-3-4-17(12-18)22-20(13-25)19-6-1-2-7-21(19)28-23(22)16-10-8-15(9-11-16)14-29(26)27/h1-13,20H,14H2,(H,26,27)/p-1.
What are the key properties of [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate has a molecular weight of 407.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174375895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).