3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid

C12H11ClN2O5S — CID 62127414

IUPAC3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
SMILESCn1cc(COc2ccc(C(=O)O)cc2S(=O)(=O)Cl)cn1
InChIInChI=1S/C12H11ClN2O5S/c1-15-6-8(5-14-15)7-20-10-3-2-9(12(16)17)4-11(10)21(13,18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyXAATXXGAYFGHFU-UHFFFAOYSA-N
MW330.75 g/mol
LogP1.62
Rot. Bonds5

About 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid

3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid (PubChem CID 62127414) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
PubChem CID62127414
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
SMILESCn1cc(COc2ccc(C(=O)O)cc2S(=O)(=O)Cl)cn1
InChIInChI=1S/C12H11ClN2O5S/c1-15-6-8(5-14-15)7-20-10-3-2-9(12(16)17)4-11(10)21(13,18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyXAATXXGAYFGHFU-UHFFFAOYSA-N
XLogP1.62
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
CID 43244184
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
CID 103000419
3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid (CID 62127414) is 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid is Cn1cc(COc2ccc(C(=O)O)cc2S(=O)(=O)Cl)cn1.
What is the InChIKey of 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
The InChIKey is XAATXXGAYFGHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c1-15-6-8(5-14-15)7-20-10-3-2-9(12(16)17)4-11(10)21(13,18)19/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid?
3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid has a molecular weight of 330.75 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 62127414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).