2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid

C17H22FNO6S — CID 154744045

IUPAC2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCC3(CCOCC3)CC2)cc1F
InChIInChI=1S/C17H22FNO6S/c18-14-11-13(1-2-15(14)25-12-16(20)21)26(22,23)19-7-3-17(4-8-19)5-9-24-10-6-17/h1-2,11H,3-10,12H2,(H,20,21)
InChIKeyLBIHDJCGBAPPQN-UHFFFAOYSA-N
MW387.43 g/mol
LogP1.87
Rot. Bonds5

About 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid

2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid (PubChem CID 154744045) has the molecular formula C17H22FNO6S and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid
PubChem CID154744045
Molecular FormulaC17H22FNO6S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCC3(CCOCC3)CC2)cc1F
InChIInChI=1S/C17H22FNO6S/c18-14-11-13(1-2-15(14)25-12-16(20)21)26(22,23)19-7-3-17(4-8-19)5-9-24-10-6-17/h1-2,11H,3-10,12H2,(H,20,21)
InChIKeyLBIHDJCGBAPPQN-UHFFFAOYSA-N
XLogP1.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
CID 136531151
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetate
CID 7457826
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
4-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylmorpholine
CID 110758210
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 154841751
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
2-[4-[(4,4-difluorocyclohexyl)-methylsulfamoyl]-2-fluorophenoxy]acetic acid
CID 167760885
2-[4-[[(2S,3R)-2-ethenyloxan-3-yl]sulfamoyl]-2-fluorophenoxy]acetic acid
CID 154805578
N-methyl-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6462750
2-[2-chloro-4-(oxazinan-2-ylsulfonyl)phenoxy]acetic acid
CID 166249433
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid (CID 154744045) is 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)N2CCC3(CCOCC3)CC2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid?
The InChIKey is LBIHDJCGBAPPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO6S/c18-14-11-13(1-2-15(14)25-12-16(20)21)26(22,23)19-7-3-17(4-8-19)5-9-24-10-6-17/h1-2,11H,3-10,12H2,(H,20,21).
What are the key properties of 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid?
2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid has a molecular weight of 387.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid is sourced from PubChem (CID 154744045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).