4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid

C16H20O5S — CID 22909748

IUPAC4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1C(=O)CC1CCCCC1
InChIInChI=1S/C16H20O5S/c1-22(20,21)15-10-12(16(18)19)7-8-13(15)14(17)9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,18,19)
InChIKeyAVYCKFVRBIDERR-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.94
Rot. Bonds5

About 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid

4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid (PubChem CID 22909748) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid
PubChem CID22909748
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1C(=O)CC1CCCCC1
InChIInChI=1S/C16H20O5S/c1-22(20,21)15-10-12(16(18)19)7-8-13(15)14(17)9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,18,19)
InChIKeyAVYCKFVRBIDERR-UHFFFAOYSA-N
XLogP2.94
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid (CID 22909748) is 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1C(=O)CC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid?
The InChIKey is AVYCKFVRBIDERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-22(20,21)15-10-12(16(18)19)7-8-13(15)14(17)9-11-5-3-2-4-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid?
4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid has a molecular weight of 324.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 22909748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).