5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid

C11H10ClNO5S — CID 79875265

IUPAC5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
SMILESCC1(C)C(=O)N(c2ccc(Cl)cc2C(=O)O)S1(=O)=O
InChIInChI=1S/C11H10ClNO5S/c1-11(2)10(16)13(19(11,17)18)8-4-3-6(12)5-7(8)9(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyHUGHMNXCHUQSFH-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.49
Rot. Bonds2

About 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid

5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid (PubChem CID 79875265) has the molecular formula C11H10ClNO5S and a molecular weight of 303.72 g/mol. Its IUPAC name is 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
PubChem CID79875265
Molecular FormulaC11H10ClNO5S
Molecular Weight303.72 g/mol
Exact Mass303.00
IUPAC Name5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
SMILESCC1(C)C(=O)N(c2ccc(Cl)cc2C(=O)O)S1(=O)=O
InChIInChI=1S/C11H10ClNO5S/c1-11(2)10(16)13(19(11,17)18)8-4-3-6(12)5-7(8)9(14)15/h3-5H,1-2H3,(H,14,15)
InChIKeyHUGHMNXCHUQSFH-UHFFFAOYSA-N
XLogP1.49
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzenecarbothioamide
CID 79876304
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbenzoic acid
CID 79875095
2-(2-chloro-4-iodophenyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 107606945
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
2-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873573
5-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
CID 16772914
5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784714
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
2-acetyl-5-chlorobenzoic acid
CID 11229391
bismuth tris(2-carboxy-4-chlorophenolate)
CID 54734267
2-(4-aminopiperidin-1-yl)-5-chlorobenzoic acid
CID 55009771

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
The IUPAC name of 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid (CID 79875265) is 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid is CC1(C)C(=O)N(c2ccc(Cl)cc2C(=O)O)S1(=O)=O.
What is the InChIKey of 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
The InChIKey is HUGHMNXCHUQSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5S/c1-11(2)10(16)13(19(11,17)18)8-4-3-6(12)5-7(8)9(14)15/h3-5H,1-2H3,(H,14,15).
What are the key properties of 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid has a molecular weight of 303.72 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid is sourced from PubChem (CID 79875265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).