4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid

C11H14O4S2 — CID 60657009

IUPAC4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
SMILESCS(=O)(=O)CCSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O4S2/c1-17(14,15)7-6-16-8-9-2-4-10(5-3-9)11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyIRXNDGYKSNYTFE-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.66
Rot. Bonds6

About 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid

4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid (PubChem CID 60657009) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
PubChem CID60657009
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Name4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
SMILESCS(=O)(=O)CCSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14O4S2/c1-17(14,15)7-6-16-8-9-2-4-10(5-3-9)11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyIRXNDGYKSNYTFE-UHFFFAOYSA-N
XLogP1.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
4-(2-oxopropylsulfanylmethyl)benzoic acid
CID 45293545
1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 56818283
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 82178483
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
[2-(2-methylsulfonylethylsulfanylmethyl)phenyl]boronic acid
CID 63659597
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid (CID 60657009) is 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid is CS(=O)(=O)CCSCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid?
The InChIKey is IRXNDGYKSNYTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S2/c1-17(14,15)7-6-16-8-9-2-4-10(5-3-9)11(12)13/h2-5H,6-8H2,1H3,(H,12,13).
What are the key properties of 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid?
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 60657009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).