2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid

C13H18O4S — CID 141376766

IUPAC2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid
SMILESCC(C)(C)c1ccccc1CS(=O)(=O)CC(=O)O
InChIInChI=1S/C13H18O4S/c1-13(2,3)11-7-5-4-6-10(11)8-18(16,17)9-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyDAPWLQSBYDLJIM-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.98
Rot. Bonds4

About 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid

2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid (PubChem CID 141376766) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid
PubChem CID141376766
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid
SMILESCC(C)(C)c1ccccc1CS(=O)(=O)CC(=O)O
InChIInChI=1S/C13H18O4S/c1-13(2,3)11-7-5-4-6-10(11)8-18(16,17)9-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyDAPWLQSBYDLJIM-UHFFFAOYSA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid (CID 141376766) is 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid is CC(C)(C)c1ccccc1CS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid?
The InChIKey is DAPWLQSBYDLJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,3)11-7-5-4-6-10(11)8-18(16,17)9-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid?
2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylphenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 141376766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).