(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid

C14H20O4S — CID 70069669

IUPAC(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
SMILESC[C@H](Cc1cccc(S(=O)(=O)C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C14H20O4S/c1-10(13(15)16)8-11-6-5-7-12(9-11)19(17,18)14(2,3)4/h5-7,9-10H,8H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyAONBHSKAMAXVML-SNVBAGLBSA-N
MW284.38 g/mol
LogP2.52
Rot. Bonds4

About (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid

(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid (PubChem CID 70069669) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
PubChem CID70069669
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
SMILESC[C@H](Cc1cccc(S(=O)(=O)C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C14H20O4S/c1-10(13(15)16)8-11-6-5-7-12(9-11)19(17,18)14(2,3)4/h5-7,9-10H,8H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyAONBHSKAMAXVML-SNVBAGLBSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene
CID 166779231
3-[3-(1-methoxy-2-methylpropan-2-yl)phenyl]-2-methylpropanoic acid
CID 115112839
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
1-tert-butylsulfonyl-3-propan-2-ylbenzene
CID 155313432
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2S)-3-[3-(1,5-dichloropentan-3-yl)phenyl]-2-methylpropanoic acid
CID 167155735
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid?
The IUPAC name of (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid (CID 70069669) is (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid is C[C@H](Cc1cccc(S(=O)(=O)C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid?
The InChIKey is AONBHSKAMAXVML-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10(13(15)16)8-11-6-5-7-12(9-11)19(17,18)14(2,3)4/h5-7,9-10H,8H2,1-4H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid?
(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 70069669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).