[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate

C14H17NO4S — CID 3545443

IUPAC[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CNCc2ccco2)c1
InChIInChI=1S/C14H17NO4S/c1-2-20(16,17)19-13-6-3-5-12(9-13)10-15-11-14-7-4-8-18-14/h3-9,15H,2,10-11H2,1H3
InChIKeyOOWZNZIAEWTHAS-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.30
Rot. Bonds7

About [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate

[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate (PubChem CID 3545443) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate
PubChem CID3545443
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CNCc2ccco2)c1
InChIInChI=1S/C14H17NO4S/c1-2-20(16,17)19-13-6-3-5-12(9-13)10-15-11-14-7-4-8-18-14/h3-9,15H,2,10-11H2,1H3
InChIKeyOOWZNZIAEWTHAS-UHFFFAOYSA-N
XLogP2.30
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-1-(3-heptoxyphenyl)methanamine
CID 54850246
[3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate
CID 3321893
N-(furan-2-ylmethyl)-1-[3-(2-methylpropoxy)phenyl]methanamine
CID 39360428
N-(furan-2-ylmethyl)-1-(3-phenylmethoxyphenyl)methanamine;hydrochloride
CID 2996544
N-(furan-2-ylmethyl)-1-[3-(methoxymethyl)phenyl]methanamine
CID 54893676
N-(furan-2-ylmethyl)-1-[3-[(4-methylphenyl)methoxy]phenyl]methanamine
CID 17055149
1-[3-(2,2-difluoroethoxy)phenyl]-N-(furan-2-ylmethyl)methanamine
CID 119123469
1-(3-cyclopentyloxyphenyl)-N-(furan-2-ylmethyl)methanamine
CID 39371016
[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 4137449
N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
CID 17331715
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17158546

Frequently Asked Questions

What is the IUPAC name of [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate (CID 3545443) is [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CNCc2ccco2)c1.
What is the InChIKey of [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate?
The InChIKey is OOWZNZIAEWTHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-20(16,17)19-13-6-3-5-12(9-13)10-15-11-14-7-4-8-18-14/h3-9,15H,2,10-11H2,1H3.
What are the key properties of [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate?
[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate has a molecular weight of 295.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3545443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).