[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid

C16H16FNO3S — CID 174539898

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(F)cc1NC1CCOc2ccccc21
InChIInChI=1S/C16H16FNO3S/c17-12-6-5-11(10-22(19)20)15(9-12)18-14-7-8-21-16-4-2-1-3-13(14)16/h1-6,9,14,18H,7-8,10H2,(H,19,20)
InChIKeyDCRADGGXQNGOHS-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.48
Rot. Bonds4

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid

[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid (PubChem CID 174539898) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid
PubChem CID174539898
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(F)cc1NC1CCOc2ccccc21
InChIInChI=1S/C16H16FNO3S/c17-12-6-5-11(10-22(19)20)15(9-12)18-14-7-8-21-16-4-2-1-3-13(14)16/h1-6,9,14,18H,7-8,10H2,(H,19,20)
InChIKeyDCRADGGXQNGOHS-UHFFFAOYSA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid 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

[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate
CID 174539897
N-(4-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43195976
1-N-(3,4-dihydro-2H-chromen-4-yl)-4-fluorobenzene-1,2-diamine
CID 62367472
2-(2-chloro-4-fluorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 65408732
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
2-bromo-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-fluoroaniline
CID 107635746
4-[(4-fluorophenyl)sulfinylmethyl]-3,4-dihydro-2H-chromene
CID 104771979
N-(3,4-dihydro-2H-chromen-4-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 18164395
5-(3,4-dihydro-2H-chromen-4-ylamino)-2-fluorobenzamide
CID 43705298
(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 176620148
N-(2-chloro-5-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 103936660
N-(2-chloro-4-iodophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43733696

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid (CID 174539898) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid is O=S(O)Cc1ccc(F)cc1NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid?
The InChIKey is DCRADGGXQNGOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c17-12-6-5-11(10-22(19)20)15(9-12)18-14-7-8-21-16-4-2-1-3-13(14)16/h1-6,9,14,18H,7-8,10H2,(H,19,20).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid has a molecular weight of 321.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid is sourced from PubChem (CID 174539898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).