2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid

C12H11ClN2O3S — CID 113371874

IUPAC2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
SMILESCn1ccc(CS(=O)c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11ClN2O3S/c1-15-5-4-8(14-15)7-19(18)9-2-3-11(13)10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyMRYSRYCZZMSANS-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.08
Rot. Bonds4

About 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid

2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid (PubChem CID 113371874) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
PubChem CID113371874
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
SMILESCn1ccc(CS(=O)c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11ClN2O3S/c1-15-5-4-8(14-15)7-19(18)9-2-3-11(13)10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyMRYSRYCZZMSANS-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
CID 82882069
2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013353
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
CID 113371867
2-methyl-3-[(1-methylpyrazol-3-yl)methylsulfinyl]propanoic acid
CID 82876990
2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411649
sodium (1-methylpyrazol-3-yl)methanesulfinate
CID 165454424
2-chloro-4-(1-methylpyrazol-3-yl)benzoic acid
CID 10889933
2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 142642830
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089
5-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632557

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid (CID 113371874) is 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid is Cn1ccc(CS(=O)c2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid?
The InChIKey is MRYSRYCZZMSANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-15-5-4-8(14-15)7-19(18)9-2-3-11(13)10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid?
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid has a molecular weight of 298.75 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 113371874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).