2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid

C15H11FO5S — CID 54539474

IUPAC2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2
InChIInChI=1S/C15H11FO5S/c1-8(15(17)18)9-2-4-11-14(6-9)22(19,20)13-5-3-10(16)7-12(13)21-11/h2-8H,1H3,(H,17,18)
InChIKeyZCCUIJALQORSEM-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.95
Rot. Bonds2

About 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid

2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid (PubChem CID 54539474) has the molecular formula C15H11FO5S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
PubChem CID54539474
Molecular FormulaC15H11FO5S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2
InChIInChI=1S/C15H11FO5S/c1-8(15(17)18)9-2-4-11-14(6-9)22(19,20)13-5-3-10(16)7-12(13)21-11/h2-8H,1H3,(H,17,18)
InChIKeyZCCUIJALQORSEM-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
2-[2-[4-[4-(2-Fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602247
2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602251
Phenoxathiin-4-ylacetic acid
CID 372071
2-Carboxyphenoxathiin-10,10-dioxide
CID 15854266
(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-acetic acid
CID 10085601
2-(10,10-Dioxophenoxathiin-4-yl)acetic acid
CID 14801630
10-(2-isobutyl-5-(1-methoxy-1-oxopropan-2-yl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436446
10,10-Dioxo-10lambda6-phenoxathiin-2,8-dicarboxylic acid
CID 20384177
2-[4-[3-(4-Fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylphenyl]acetic acid
CID 10387973
2-(8-Fluorophenoxathiin-2-yl)propanoic acid
CID 21511230
2-(8-Fluoro-10,10-dioxophenoxathiin-2-yl)propan-1-ol
CID 21511298

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid?
The IUPAC name of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid (CID 54539474) is 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid.
What is the SMILES notation for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid?
The canonical SMILES for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)S(=O)(=O)c1ccc(F)cc1O2.
What is the InChIKey of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid?
The InChIKey is ZCCUIJALQORSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO5S/c1-8(15(17)18)9-2-4-11-14(6-9)22(19,20)13-5-3-10(16)7-12(13)21-11/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid?
2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid has a molecular weight of 322.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid is sourced from PubChem (CID 54539474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).