4-(cyclobutylmethylsulfinyl)benzoic acid

C12H14O3S — CID 65457922

IUPAC4-(cyclobutylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)CC2CCC2)cc1
InChIInChI=1S/C12H14O3S/c13-12(14)10-4-6-11(7-5-10)16(15)8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,13,14)
InChIKeyCFXVXOGVSMRUQG-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.29
Rot. Bonds4

About 4-(cyclobutylmethylsulfinyl)benzoic acid

4-(cyclobutylmethylsulfinyl)benzoic acid (PubChem CID 65457922) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(cyclobutylmethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-(cyclobutylmethylsulfinyl)benzoic acid
PubChem CID65457922
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name4-(cyclobutylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)CC2CCC2)cc1
InChIInChI=1S/C12H14O3S/c13-12(14)10-4-6-11(7-5-10)16(15)8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,13,14)
InChIKeyCFXVXOGVSMRUQG-UHFFFAOYSA-N
XLogP2.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethylcyclohexyl)sulfinylbenzoic acid
CID 64774653
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinyl)benzoic acid
CID 79228434
4-(cyclobutylmethylsulfinyl)-2-methylaniline
CID 81182664
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 175291008
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 45157494
4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
CID 60709196
4-(cyclohexylmethylamino)benzoic acid
CID 13273360

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethylsulfinyl)benzoic acid?
The IUPAC name of 4-(cyclobutylmethylsulfinyl)benzoic acid (CID 65457922) is 4-(cyclobutylmethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-(cyclobutylmethylsulfinyl)benzoic acid?
The canonical SMILES for 4-(cyclobutylmethylsulfinyl)benzoic acid is O=C(O)c1ccc(S(=O)CC2CCC2)cc1.
What is the InChIKey of 4-(cyclobutylmethylsulfinyl)benzoic acid?
The InChIKey is CFXVXOGVSMRUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c13-12(14)10-4-6-11(7-5-10)16(15)8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H,13,14).
What are the key properties of 4-(cyclobutylmethylsulfinyl)benzoic acid?
4-(cyclobutylmethylsulfinyl)benzoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylsulfinyl)benzoic acid is sourced from PubChem (CID 65457922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).