2-(4-propan-2-ylsulfonylphenyl)acetic acid

C11H14O4S — CID 30545073

IUPAC2-(4-propan-2-ylsulfonylphenyl)acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-8(2)16(14,15)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyDNYIDVSDKGJLEJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.50
Rot. Bonds4

About 2-(4-propan-2-ylsulfonylphenyl)acetic acid

2-(4-propan-2-ylsulfonylphenyl)acetic acid (PubChem CID 30545073) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)acetic acid
PubChem CID30545073
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-8(2)16(14,15)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyDNYIDVSDKGJLEJ-UHFFFAOYSA-N
XLogP1.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)acetic acid (CID 30545073) is 2-(4-propan-2-ylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)acetic acid is CC(C)S(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)acetic acid?
The InChIKey is DNYIDVSDKGJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8(2)16(14,15)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)acetic acid?
2-(4-propan-2-ylsulfonylphenyl)acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)acetic acid is sourced from PubChem (CID 30545073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).