2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid

C7H11FO4S — CID 83820761

IUPAC2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)CC1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c8-7(4-6(9)10)2-1-3-13(11,12)5-7/h1-5H2,(H,9,10)
InChIKeyJNNDVNOMIPORHE-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.38
Rot. Bonds2

About 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid

2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid (PubChem CID 83820761) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid
PubChem CID83820761
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)CC1(F)CCCS(=O)(=O)C1
InChIInChI=1S/C7H11FO4S/c8-7(4-6(9)10)2-1-3-13(11,12)5-7/h1-5H2,(H,9,10)
InChIKeyJNNDVNOMIPORHE-UHFFFAOYSA-N
XLogP0.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-Dioxo-1lambda6-thian-4-yl)acetic acid
CID 51072218
1,1-Dioxo-1lambda6-thiane-2-carboxylic acid
CID 71756111
2-Methyl-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 122669101
5,5,6,6,6-Pentafluoro-2-methyl-2-propylsulfonylhexanoic acid
CID 57788433
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632847
2-Ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 86632848
5,5,6,6,6-Pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoic acid
CID 86632852
2-Ethyl-3,5,5,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoic acid
CID 90870630
2-(Fluoromethyl)-1,1-dioxothiolane-2-carboxylic acid
CID 178052975
2,2-Difluoro-2-(3-hydroxy-1,1-dioxo-1lambda6-thian-3-yl)acetic acid
CID 63923868
2-Fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetic acid
CID 79366164
2-(1,1-Dioxo-1lambda6-thian-4-yl)-2-fluoroacetic acid
CID 81357640

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid?
The IUPAC name of 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid (CID 83820761) is 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid.
What is the SMILES notation for 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid?
The canonical SMILES for 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid is O=C(O)CC1(F)CCCS(=O)(=O)C1.
What is the InChIKey of 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid?
The InChIKey is JNNDVNOMIPORHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c8-7(4-6(9)10)2-1-3-13(11,12)5-7/h1-5H2,(H,9,10).
What are the key properties of 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid?
2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid has a molecular weight of 210.23 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1,1-dioxothian-3-yl)acetic acid is sourced from PubChem (CID 83820761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).