3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid

C15H20O5S — CID 116522433

IUPAC3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC1CCC(C)(C)O1
InChIInChI=1S/C15H20O5S/c1-10-12(14(16)17)5-4-6-13(10)21(18,19)9-11-7-8-15(2,3)20-11/h4-6,11H,7-9H2,1-3H3,(H,16,17)
InChIKeyYZRCCQPLCIIOQY-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.42
Rot. Bonds4

About 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid

3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid (PubChem CID 116522433) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
PubChem CID116522433
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)CC1CCC(C)(C)O1
InChIInChI=1S/C15H20O5S/c1-10-12(14(16)17)5-4-6-13(10)21(18,19)9-11-7-8-15(2,3)20-11/h4-6,11H,7-9H2,1-3H3,(H,16,17)
InChIKeyYZRCCQPLCIIOQY-UHFFFAOYSA-N
XLogP2.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid (CID 116522433) is 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)CC1CCC(C)(C)O1.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid?
The InChIKey is YZRCCQPLCIIOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-12(14(16)17)5-4-6-13(10)21(18,19)9-11-7-8-15(2,3)20-11/h4-6,11H,7-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid?
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 116522433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).