3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid

C14H18O5S — CID 63934821

IUPAC3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)C2CCOCC2)c1C
InChIInChI=1S/C14H18O5S/c1-9-7-11(14(15)16)8-13(10(9)2)20(17,18)12-3-5-19-6-4-12/h7-8,12H,3-6H2,1-2H3,(H,15,16)
InChIKeyRCINHIVIUPTHNA-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.95
Rot. Bonds3

About 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid

3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid (PubChem CID 63934821) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
PubChem CID63934821
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)C2CCOCC2)c1C
InChIInChI=1S/C14H18O5S/c1-9-7-11(14(15)16)8-13(10(9)2)20(17,18)12-3-5-19-6-4-12/h7-8,12H,3-6H2,1-2H3,(H,15,16)
InChIKeyRCINHIVIUPTHNA-UHFFFAOYSA-N
XLogP1.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothiolan-3-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 61058790
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 82927680
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797
3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
CID 63937445
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
CID 43080100
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
3,4-dimethyl-5-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 4806596
3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733595
4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773970
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 103531357

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid (CID 63934821) is 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)C2CCOCC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid?
The InChIKey is RCINHIVIUPTHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9-7-11(14(15)16)8-13(10(9)2)20(17,18)12-3-5-19-6-4-12/h7-8,12H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid?
3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid is sourced from PubChem (CID 63934821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).