2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid

C14H18O4S — CID 125468442

IUPAC2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C14H18O4S/c1-8(2)10-6-7-11(14(15)16)12(9-4-5-9)13(10)19(3,17)18/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeySOYZDBGPOUPDFK-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.79
Rot. Bonds4

About 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid

2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid (PubChem CID 125468442) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid
PubChem CID125468442
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(C2CC2)c1S(C)(=O)=O
InChIInChI=1S/C14H18O4S/c1-8(2)10-6-7-11(14(15)16)12(9-4-5-9)13(10)19(3,17)18/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeySOYZDBGPOUPDFK-UHFFFAOYSA-N
XLogP2.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid?
The IUPAC name of 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid (CID 125468442) is 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)c(C2CC2)c1S(C)(=O)=O.
What is the InChIKey of 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid?
The InChIKey is SOYZDBGPOUPDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-8(2)10-6-7-11(14(15)16)12(9-4-5-9)13(10)19(3,17)18/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid?
2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-methylsulfonyl-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 125468442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).