3-(4-methylphenyl)-5-propylsulfonylbenzoic acid

C17H18O4S — CID 67523226

IUPAC3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
SMILESCCCS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H18O4S/c1-3-8-22(20,21)16-10-14(9-15(11-16)17(18)19)13-6-4-12(2)5-7-13/h4-7,9-11H,3,8H2,1-2H3,(H,18,19)
InChIKeyBPSFCAGCCGKWKN-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.54
Rot. Bonds5

About 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid

3-(4-methylphenyl)-5-propylsulfonylbenzoic acid (PubChem CID 67523226) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
PubChem CID67523226
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
SMILESCCCS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H18O4S/c1-3-8-22(20,21)16-10-14(9-15(11-16)17(18)19)13-6-4-12(2)5-7-13/h4-7,9-11H,3,8H2,1-2H3,(H,18,19)
InChIKeyBPSFCAGCCGKWKN-UHFFFAOYSA-N
XLogP3.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
The IUPAC name of 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid (CID 67523226) is 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid is CCCS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
The InChIKey is BPSFCAGCCGKWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-8-22(20,21)16-10-14(9-15(11-16)17(18)19)13-6-4-12(2)5-7-13/h4-7,9-11H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
3-(4-methylphenyl)-5-propylsulfonylbenzoic acid has a molecular weight of 318.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-propylsulfonylbenzoic acid is sourced from PubChem (CID 67523226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).