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

C17H12BrO4S- — CID 174365450

IUPAC[4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate
SMILESO=CC1C(Br)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C17H13BrO4S/c18-16-14(9-19)13-3-1-2-4-15(13)22-17(16)12-7-5-11(6-8-12)10-23(20)21/h1-9,14H,10H2,(H,20,21)/p-1
InChIKeyCTFJYIWWMRYZJR-UHFFFAOYSA-M
MW392.25 g/mol
LogP3.50
Rot. Bonds4

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

[4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate (PubChem CID 174365450) has the molecular formula C17H12BrO4S- and a molecular weight of 392.25 g/mol. Its IUPAC name is [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate
PubChem CID174365450
Molecular FormulaC17H12BrO4S-
Molecular Weight392.25 g/mol
Exact Mass390.96
IUPAC Name[4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate
SMILESO=CC1C(Br)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C17H13BrO4S/c18-16-14(9-19)13-3-1-2-4-15(13)22-17(16)12-7-5-11(6-8-12)10-23(20)21/h1-9,14H,10H2,(H,20,21)/p-1
InChIKeyCTFJYIWWMRYZJR-UHFFFAOYSA-M
XLogP3.50
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
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-(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
3-bromo-9H-xanthene-9-carbaldehyde
CID 174494099
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-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-4H-chromene-4-carbaldehyde
CID 174366767
2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde
CID 174665847
sodium;hydride;phenylmethanesulfinate
CID 174980336
2-ethyl-3-(4-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678006
2-benzylidene-3H-1-benzofuran-3-carbaldehyde
CID 174224759

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate?
The IUPAC name of [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate (CID 174365450) is [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate?
The canonical SMILES for [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate is O=CC1C(Br)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccccc21.
What is the InChIKey of [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate?
The InChIKey is CTFJYIWWMRYZJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13BrO4S/c18-16-14(9-19)13-3-1-2-4-15(13)22-17(16)12-7-5-11(6-8-12)10-23(20)21/h1-9,14H,10H2,(H,20,21)/p-1.
What are the key properties of [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate?
[4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate has a molecular weight of 392.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate is sourced from PubChem (CID 174365450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).