2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid

C13H13ClN2O3S — CID 103013353

IUPAC2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
SMILESCn1nccc1CCS(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H13ClN2O3S/c1-16-9(4-6-15-16)5-7-20(19)10-2-3-12(14)11(8-10)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeySOTPQHHDLCPTIB-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.12
Rot. Bonds5

About 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid

2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid (PubChem CID 103013353) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
PubChem CID103013353
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
SMILESCn1nccc1CCS(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H13ClN2O3S/c1-16-9(4-6-15-16)5-7-20(19)10-2-3-12(14)11(8-10)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeySOTPQHHDLCPTIB-UHFFFAOYSA-N
XLogP2.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013349
4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013347
2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303931
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411649
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
CID 103013522
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557
3-chloro-6-(methylamino)-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridine-2-carboxamide
CID 103011360
5-chloro-6-[2-(2-methylpyrazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 103007409
1-(2,5-dichlorothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 107967875
2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
CID 103002790

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid (CID 103013353) is 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid is Cn1nccc1CCS(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The InChIKey is SOTPQHHDLCPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-16-9(4-6-15-16)5-7-20(19)10-2-3-12(14)11(8-10)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18).
What are the key properties of 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid has a molecular weight of 312.78 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid is sourced from PubChem (CID 103013353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).