4-(1,1-dioxothiazinan-2-yl)benzoic acid

C11H13NO4S — CID 845149

IUPAC4-(1,1-dioxothiazinan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-17(12,15)16/h3-6H,1-2,7-8H2,(H,13,14)
InChIKeyOVJPSCBTLLBKAU-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.31
Rot. Bonds2

About 4-(1,1-dioxothiazinan-2-yl)benzoic acid

4-(1,1-dioxothiazinan-2-yl)benzoic acid (PubChem CID 845149) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)benzoic acid
PubChem CID845149
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name4-(1,1-dioxothiazinan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-17(12,15)16/h3-6H,1-2,7-8H2,(H,13,14)
InChIKeyOVJPSCBTLLBKAU-UHFFFAOYSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)benzoic acid?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)benzoic acid (CID 845149) is 4-(1,1-dioxothiazinan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)benzoic acid is O=C(O)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)benzoic acid?
The InChIKey is OVJPSCBTLLBKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-17(12,15)16/h3-6H,1-2,7-8H2,(H,13,14).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)benzoic acid?
4-(1,1-dioxothiazinan-2-yl)benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)benzoic acid is sourced from PubChem (CID 845149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).