2-methylsulfonyl-2-phenylbutanoic acid

C11H14O4S — CID 177255182

IUPAC2-methylsulfonyl-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-3-11(10(12)13,16(2,14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyGZWANHXGUNCIIV-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.42
Rot. Bonds4

About 2-methylsulfonyl-2-phenylbutanoic acid

2-methylsulfonyl-2-phenylbutanoic acid (PubChem CID 177255182) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-methylsulfonyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-2-phenylbutanoic acid
PubChem CID177255182
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-methylsulfonyl-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-3-11(10(12)13,16(2,14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyGZWANHXGUNCIIV-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
4,4,4-trichloro-2-phenyl-2-sulfobutanoic acid
CID 54081483
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
[dibromo(methylsulfonyl)methyl]benzene
CID 141167036
(3-carboxy-3-phenylpentyl)-methylazanium
CID 143227048
6-methylsulfonyl-3-phenylhexan-3-ol
CID 65146576
2-(dichloroamino)-2-phenylbutanoic acid
CID 87554429
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
CID 13396368
2-chloro-2-phenylbutanoyl chloride
CID 174602040
4-ethyl-4-phenylhexan-3-one
CID 63083231

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-2-phenylbutanoic acid?
The IUPAC name of 2-methylsulfonyl-2-phenylbutanoic acid (CID 177255182) is 2-methylsulfonyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-methylsulfonyl-2-phenylbutanoic acid?
The canonical SMILES for 2-methylsulfonyl-2-phenylbutanoic acid is CCC(C(=O)O)(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-2-phenylbutanoic acid?
The InChIKey is GZWANHXGUNCIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-11(10(12)13,16(2,14)15)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-methylsulfonyl-2-phenylbutanoic acid?
2-methylsulfonyl-2-phenylbutanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-2-phenylbutanoic acid is sourced from PubChem (CID 177255182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).