3-(1,1-dioxothiazinan-2-yl)benzoic acid

C11H13NO4S — CID 645890

IUPAC3-(1,1-dioxothiazinan-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-17(12,15)16/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKeyBDUXZYWBMNHIMV-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.31
Rot. Bonds2

About 3-(1,1-dioxothiazinan-2-yl)benzoic acid

3-(1,1-dioxothiazinan-2-yl)benzoic acid (PubChem CID 645890) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)benzoic acid
PubChem CID645890
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(1,1-dioxothiazinan-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-17(12,15)16/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKeyBDUXZYWBMNHIMV-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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Related Compounds

3-(Dimethylamino)benzoic acid
CID 66837
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
4-(1,1-Dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 6625011
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
3-(Pyrrolidin-1-yl)benzoic acid
CID 651721
4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
CID 845149
3-[(Ethylsulfonyl)amino]benzoic acid
CID 836756
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
2-(N-methylmethanesulfonamido)benzoic acid
CID 655752
3-(5-Hydroxy-2-methyl-4-oxo-1-pyridinyl)benzoic acid
CID 130424056

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)benzoic acid?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)benzoic acid (CID 645890) is 3-(1,1-dioxothiazinan-2-yl)benzoic acid.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)benzoic acid?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)benzoic acid is O=C(O)c1cccc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)benzoic acid?
The InChIKey is BDUXZYWBMNHIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-17(12,15)16/h3-5,8H,1-2,6-7H2,(H,13,14).
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)benzoic acid?
3-(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 3-(1,1-dioxothiazinan-2-yl)benzoic acid is sourced from PubChem (CID 645890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).