4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid

C13H16ClNO5S — CID 110740915

IUPAC4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid
SMILESCC1OCC(C)(C)N1S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8-15(13(2,3)7-20-8)21(18,19)11-6-9(12(16)17)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyCSWKNSJDFITGHW-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.18
Rot. Bonds3

About 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid

4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid (PubChem CID 110740915) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid
PubChem CID110740915
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid
SMILESCC1OCC(C)(C)N1S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5S/c1-8-15(13(2,3)7-20-8)21(18,19)11-6-9(12(16)17)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyCSWKNSJDFITGHW-UHFFFAOYSA-N
XLogP2.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-(2,4-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 110708343
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
[4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 55983927
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
4-chloro-3-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]sulfonyl]benzoic acid
CID 135113090
4-chloro-3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 6952489
3-[(2-chlorophenyl)methylsulfonyl]-2,4,4-trimethyl-1,3-oxazolidine
CID 110740904
methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate
CID 97094800
3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 110421938

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid (CID 110740915) is 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid is CC1OCC(C)(C)N1S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid?
The InChIKey is CSWKNSJDFITGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8-15(13(2,3)7-20-8)21(18,19)11-6-9(12(16)17)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid?
4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid has a molecular weight of 333.79 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,4,4-trimethyl-1,3-oxazolidin-3-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 110740915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).