4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid

C14H20O5S — CID 107673941

IUPAC4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H20O5S/c1-10-9-11(13(15)16)5-6-12(10)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyZPIKEUXLNLICKI-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.29
Rot. Bonds5

About 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid

4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid (PubChem CID 107673941) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
PubChem CID107673941
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H20O5S/c1-10-9-11(13(15)16)5-6-12(10)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyZPIKEUXLNLICKI-UHFFFAOYSA-N
XLogP2.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
CID 103696890
1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
CID 106722489
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 107656742
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-amino-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 106954839

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid (CID 107673941) is 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid?
The InChIKey is ZPIKEUXLNLICKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-10-9-11(13(15)16)5-6-12(10)19-7-8-20(17,18)14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid?
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107673941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).