[4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate

C23H15ClFO4S- — CID 174375020

IUPAC[4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
SMILESO=CC1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H16ClFO4S/c24-17-7-10-21-19(11-17)20(12-26)22(15-5-8-18(25)9-6-15)23(29-21)16-3-1-14(2-4-16)13-30(27)28/h1-12,20H,13H2,(H,27,28)/p-1
InChIKeySVSWMLCRBWMHQJ-UHFFFAOYSA-M
MW441.89 g/mol
LogP5.10
Rot. Bonds5

About [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate

[4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate (PubChem CID 174375020) has the molecular formula C23H15ClFO4S- and a molecular weight of 441.89 g/mol. Its IUPAC name is [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
PubChem CID174375020
Molecular FormulaC23H15ClFO4S-
Molecular Weight441.89 g/mol
Exact Mass441.04
IUPAC Name[4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
SMILESO=CC1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H16ClFO4S/c24-17-7-10-21-19(11-17)20(12-26)22(15-5-8-18(25)9-6-15)23(29-21)16-3-1-14(2-4-16)13-30(27)28/h1-12,20H,13H2,(H,27,28)/p-1
InChIKeySVSWMLCRBWMHQJ-UHFFFAOYSA-M
XLogP5.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.10
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'}

Analyze [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174375895
[4-[3-(2-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174364550
[4-[3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174376185
[4-[3-(6-chloro-3-pyridinyl)-6-fluoro-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174363983
[4-(4-formyl-3-naphthalen-1-yl-4H-chromen-2-yl)phenyl]methanesulfinate
CID 174364548
[4-(3-bromo-4-formyl-4H-chromen-2-yl)phenyl]methanesulfinate
CID 174365450
[4-(6-fluoro-4-methanethioyl-3-pyridin-3-yl-4H-chromen-2-yl)phenyl]methanesulfinic acid
CID 174374750
4-[3-(4-chlorophenyl)-4-formyl-4H-chromen-2-yl]benzenesulfonamide
CID 174374747
2-ethyl-3-(4-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678006
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
[4-[3-(2-fluorophenyl)-4-methanethioyl-4H-chromen-2-yl]phenyl]methanesulfinic acid
CID 174366179
4-chloro-2-(4-fluorophenyl)benzenesulfinate
CID 174402834

Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate (CID 174375020) is [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate is O=CC1C(c2ccc(F)cc2)=C(c2ccc(CS(=O)[O-])cc2)Oc2ccc(Cl)cc21.
What is the InChIKey of [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
The InChIKey is SVSWMLCRBWMHQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16ClFO4S/c24-17-7-10-21-19(11-17)20(12-26)22(15-5-8-18(25)9-6-15)23(29-21)16-3-1-14(2-4-16)13-30(27)28/h1-12,20H,13H2,(H,27,28)/p-1.
What are the key properties of [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate?
[4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate has a molecular weight of 441.89 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-3-(4-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174375020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).