2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid

C12H13NO6S — CID 79874923

IUPAC2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid
SMILESCC1(C)C(=O)N(c2ccc(OCC(=O)O)cc2)S1(=O)=O
InChIInChI=1S/C12H13NO6S/c1-12(2)11(16)13(20(12,17)18)8-3-5-9(6-4-8)19-7-10(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyDBTBPZQRSQDIOK-UHFFFAOYSA-N
MW299.30 g/mol
LogP0.61
Rot. Bonds4

About 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid

2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid (PubChem CID 79874923) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid
PubChem CID79874923
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid
SMILESCC1(C)C(=O)N(c2ccc(OCC(=O)O)cc2)S1(=O)=O
InChIInChI=1S/C12H13NO6S/c1-12(2)11(16)13(20(12,17)18)8-3-5-9(6-4-8)19-7-10(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyDBTBPZQRSQDIOK-UHFFFAOYSA-N
XLogP0.61
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

chloromethane;2-phenoxyacetic acid
CID 157255542
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CID 124523212
2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid
CID 79695508
2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-[4-[3-[4,4-dimethyl-1-(4-methylphenyl)-5-oxopyrazol-3-yl]propyl]phenoxy]acetic acid
CID 129254344
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
2-[4-(2-oxoimidazolidin-1-yl)phenoxy]acetic acid
CID 63771692
naphthalene;2-phenoxyacetic acid
CID 175275275
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid (CID 79874923) is 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid is CC1(C)C(=O)N(c2ccc(OCC(=O)O)cc2)S1(=O)=O.
What is the InChIKey of 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid?
The InChIKey is DBTBPZQRSQDIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c1-12(2)11(16)13(20(12,17)18)8-3-5-9(6-4-8)19-7-10(14)15/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid?
2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid has a molecular weight of 299.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 79874923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).