4-methylsulfonylbenzoic acid;1H-pyrrole

C12H13NO4S — CID 175552248

IUPAC4-methylsulfonylbenzoic acid;1H-pyrrole
SMILESCS(=O)(=O)c1ccc(C(=O)O)cc1.c1cc[nH]c1
InChIInChI=1S/C8H8O4S.C4H5N/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-2-4-5-3-1/h2-5H,1H3,(H,9,10);1-5H
InChIKeyBPKCPKSHFLKSKT-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.80
Rot. Bonds2

About 4-methylsulfonylbenzoic acid;1H-pyrrole

4-methylsulfonylbenzoic acid;1H-pyrrole (PubChem CID 175552248) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-methylsulfonylbenzoic acid;1H-pyrrole.

Molecular Properties

Compound Name4-methylsulfonylbenzoic acid;1H-pyrrole
PubChem CID175552248
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name4-methylsulfonylbenzoic acid;1H-pyrrole
SMILESCS(=O)(=O)c1ccc(C(=O)O)cc1.c1cc[nH]c1
InChIInChI=1S/C8H8O4S.C4H5N/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-2-4-5-3-1/h2-5H,1H3,(H,9,10);1-5H
InChIKeyBPKCPKSHFLKSKT-UHFFFAOYSA-N
XLogP1.80
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbenzoic acid;1H-pyrrole?
The IUPAC name of 4-methylsulfonylbenzoic acid;1H-pyrrole (CID 175552248) is 4-methylsulfonylbenzoic acid;1H-pyrrole.
What is the SMILES notation for 4-methylsulfonylbenzoic acid;1H-pyrrole?
The canonical SMILES for 4-methylsulfonylbenzoic acid;1H-pyrrole is CS(=O)(=O)c1ccc(C(=O)O)cc1.c1cc[nH]c1.
What is the InChIKey of 4-methylsulfonylbenzoic acid;1H-pyrrole?
The InChIKey is BPKCPKSHFLKSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S.C4H5N/c1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-2-4-5-3-1/h2-5H,1H3,(H,9,10);1-5H.
What are the key properties of 4-methylsulfonylbenzoic acid;1H-pyrrole?
4-methylsulfonylbenzoic acid;1H-pyrrole has a molecular weight of 267.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbenzoic acid;1H-pyrrole is sourced from PubChem (CID 175552248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).