4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid

C13H18O4S2 — CID 106721836

IUPAC4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O4S2/c1-13(2,3)19(16,17)9-8-18-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyLULHOALKVOZIPR-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.69
Rot. Bonds5

About 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid

4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid (PubChem CID 106721836) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
PubChem CID106721836
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
SMILESCC(C)(C)S(=O)(=O)CCSc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O4S2/c1-13(2,3)19(16,17)9-8-18-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyLULHOALKVOZIPR-UHFFFAOYSA-N
XLogP2.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
CID 106721901
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
2-(2-tert-butylsulfonylethylsulfanyl)benzoic acid
CID 113242482
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545
1-[4-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 63658480
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
CID 106727455
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
The IUPAC name of 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid (CID 106721836) is 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
The canonical SMILES for 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid is CC(C)(C)S(=O)(=O)CCSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
The InChIKey is LULHOALKVOZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S2/c1-13(2,3)19(16,17)9-8-18-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid?
4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethylsulfanyl)benzoic acid is sourced from PubChem (CID 106721836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).