2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid

C13H20O4S2 — CID 141053050

IUPAC2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid
SMILESCc1ccc(CS(=O)CCC(C)(C)S(=O)(=O)O)cc1
InChIInChI=1S/C13H20O4S2/c1-11-4-6-12(7-5-11)10-18(14)9-8-13(2,3)19(15,16)17/h4-7H,8-10H2,1-3H3,(H,15,16,17)
InChIKeyXFQKTNIBLGKORD-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.30
Rot. Bonds6

About 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid

2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid (PubChem CID 141053050) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid
PubChem CID141053050
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Name2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid
SMILESCc1ccc(CS(=O)CCC(C)(C)S(=O)(=O)O)cc1
InChIInChI=1S/C13H20O4S2/c1-11-4-6-12(7-5-11)10-18(14)9-8-13(2,3)19(15,16)17/h4-7H,8-10H2,1-3H3,(H,15,16,17)
InChIKeyXFQKTNIBLGKORD-UHFFFAOYSA-N
XLogP2.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid?
The IUPAC name of 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid (CID 141053050) is 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid?
The canonical SMILES for 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid is Cc1ccc(CS(=O)CCC(C)(C)S(=O)(=O)O)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid?
The InChIKey is XFQKTNIBLGKORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S2/c1-11-4-6-12(7-5-11)10-18(14)9-8-13(2,3)19(15,16)17/h4-7H,8-10H2,1-3H3,(H,15,16,17).
What are the key properties of 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid?
2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid has a molecular weight of 304.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid is sourced from PubChem (CID 141053050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).