2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid

C14H20O4S — CID 59908161

IUPAC2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid
SMILESCc1c(C)c(C)c(CS(=O)(=O)CC(=O)O)c(C)c1C
InChIInChI=1S/C14H20O4S/c1-8-9(2)11(4)13(12(5)10(8)3)6-19(17,18)7-14(15)16/h6-7H2,1-5H3,(H,15,16)
InChIKeyHPOQFKJKNGKBTC-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.23
Rot. Bonds4

About 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid

2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid (PubChem CID 59908161) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid
PubChem CID59908161
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid
SMILESCc1c(C)c(C)c(CS(=O)(=O)CC(=O)O)c(C)c1C
InChIInChI=1S/C14H20O4S/c1-8-9(2)11(4)13(12(5)10(8)3)6-19(17,18)7-14(15)16/h6-7H2,1-5H3,(H,15,16)
InChIKeyHPOQFKJKNGKBTC-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid (CID 59908161) is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid is Cc1c(C)c(C)c(CS(=O)(=O)CC(=O)O)c(C)c1C.
What is the InChIKey of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid?
The InChIKey is HPOQFKJKNGKBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-8-9(2)11(4)13(12(5)10(8)3)6-19(17,18)7-14(15)16/h6-7H2,1-5H3,(H,15,16).
What are the key properties of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid?
2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 59908161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).