3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid

C11H12INO4S — CID 112750124

IUPAC3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H12INO4S/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-18(13,16)17/h5-7H,1-4H2,(H,14,15)
InChIKeyGABQSMSCILOIRJ-UHFFFAOYSA-N
MW381.19 g/mol
LogP1.92
Rot. Bonds2

About 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid

3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid (PubChem CID 112750124) has the molecular formula C11H12INO4S and a molecular weight of 381.19 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid
PubChem CID112750124
Molecular FormulaC11H12INO4S
Molecular Weight381.19 g/mol
Exact Mass380.95
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H12INO4S/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-18(13,16)17/h5-7H,1-4H2,(H,14,15)
InChIKeyGABQSMSCILOIRJ-UHFFFAOYSA-N
XLogP1.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
CID 116814423
5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid
CID 116814447
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
4-(1,1-dioxothiazinan-2-yl)aniline
CID 16642506
tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate
CID 154077112
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid
CID 82514494
methyl 3-cyclopent-3-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69358817
3-(1,1-dioxothiazinan-2-yl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 110306771
3-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanoic acid
CID 98039511

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid (CID 112750124) is 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid is O=C(O)c1cc(I)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid?
The InChIKey is GABQSMSCILOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO4S/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-18(13,16)17/h5-7H,1-4H2,(H,14,15).
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid?
3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid has a molecular weight of 381.19 g/mol, XLogP of 1.92, 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)-5-iodobenzoic acid is sourced from PubChem (CID 112750124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).