2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid

C12H15NO4S — CID 82514494

IUPAC2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-18(13,16)17/h3-6H,1-2,7-9H2,(H,14,15)
InChIKeyQICITQWLRDLORQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.24
Rot. Bonds3

About 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid

2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid (PubChem CID 82514494) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid
PubChem CID82514494
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-18(13,16)17/h3-6H,1-2,7-9H2,(H,14,15)
InChIKeyQICITQWLRDLORQ-UHFFFAOYSA-N
XLogP1.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid (CID 82514494) is 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid is O=C(O)Cc1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid?
The InChIKey is QICITQWLRDLORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-18(13,16)17/h3-6H,1-2,7-9H2,(H,14,15).
What are the key properties of 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid?
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 82514494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).