2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid

C15H18FNO6S — CID 154805578

IUPAC2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid
SMILESC=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1ccc(OCC(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO6S/c1-2-13-12(4-3-7-22-13)17-24(20,21)10-5-6-14(11(16)8-10)23-9-15(18)19/h2,5-6,8,12-13,17H,1,3-4,7,9H2,(H,18,19)/t12-,13+/m1/s1
InChIKeyMFNIVEFNIRHKGO-OLZOCXBDSA-N
MW359.38 g/mol
LogP1.30
Rot. Bonds7

About 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid

2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid (PubChem CID 154805578) has the molecular formula C15H18FNO6S and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid
PubChem CID154805578
Molecular FormulaC15H18FNO6S
Molecular Weight359.38 g/mol
Exact Mass359.08
IUPAC Name2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid
SMILESC=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1ccc(OCC(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO6S/c1-2-13-12(4-3-7-22-13)17-24(20,21)10-5-6-14(11(16)8-10)23-9-15(18)19/h2,5-6,8,12-13,17H,1,3-4,7,9H2,(H,18,19)/t12-,13+/m1/s1
InChIKeyMFNIVEFNIRHKGO-OLZOCXBDSA-N
XLogP1.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]benzoic acid
CID 154808021
2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91761890
methyl 2-[2-fluoro-4-[(4-hydroxycyclohexyl)sulfamoyl]phenoxy]acetate
CID 100814389
2-[2-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenoxy]acetic acid
CID 146130981
2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid
CID 154744045
2-[4-[(4,4-difluorocyclohexyl)-methylsulfamoyl]-2-fluorophenoxy]acetic acid
CID 167760885
2-[[1-(naphthalen-2-ylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 18984932
2-[[(5R)-5-[[4-(4-chloro-2-fluorophenoxy)-3-hydroxyphenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 143940283
2-[2-fluoro-4-[(5-methyl-1-propan-2-ylpyrazol-3-yl)sulfamoyl]phenoxy]acetic acid
CID 136548415
2-[2-fluoro-4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)sulfamoyl]phenoxy]acetic acid
CID 154746081
2-[[1-[(3-methylphenyl)sulfonylamino]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
CID 67667659
N-[2-(aminomethyl)cyclopentyl]-4-(difluoromethoxy)-3-fluorobenzenesulfonamide;hydrochloride
CID 120875272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid (CID 154805578) is 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid is C=C[C@@H]1OCCC[C@H]1NS(=O)(=O)c1ccc(OCC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid?
The InChIKey is MFNIVEFNIRHKGO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18FNO6S/c1-2-13-12(4-3-7-22-13)17-24(20,21)10-5-6-14(11(16)8-10)23-9-15(18)19/h2,5-6,8,12-13,17H,1,3-4,7,9H2,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid?
2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 154805578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).