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

C16H15FNO3S- — CID 174539897

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate
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)/p-1
InChIKeyDCRADGGXQNGOHS-UHFFFAOYSA-M
MW320.37 g/mol
LogP3.14
Rot. Bonds4

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

[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate (PubChem CID 174539897) has the molecular formula C16H15FNO3S- and a molecular weight of 320.37 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate
PubChem CID174539897
Molecular FormulaC16H15FNO3S-
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate
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)/p-1
InChIKeyDCRADGGXQNGOHS-UHFFFAOYSA-M
XLogP3.14
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinic acid
CID 174539898
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
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
4-bromo-1-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzene-1,2-diamine
CID 66112506
N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43347570
6-fluoro-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133295812
(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
2-(3,4-dihydro-2H-chromen-4-ylamino)benzenesulfonamide
CID 62367470
N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 63051373

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate (CID 174539897) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate is O=S([O-])Cc1ccc(F)cc1NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate?
The InChIKey is DCRADGGXQNGOHS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate has a molecular weight of 320.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-4-fluorophenyl]methanesulfinate is sourced from PubChem (CID 174539897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).