(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid

C11H14O5S — CID 28753247

IUPAC(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)C[C@H](C)C(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(11(12)13)7-17(14,15)10-5-3-9(16-2)4-6-10/h3-6,8H,7H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeySMSUUKBWVCSLRN-QMMMGPOBSA-N
MW258.29 g/mol
LogP1.19
Rot. Bonds5

About (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid

(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid (PubChem CID 28753247) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
PubChem CID28753247
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)C[C@H](C)C(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-8(11(12)13)7-17(14,15)10-5-3-9(16-2)4-6-10/h3-6,8H,7H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeySMSUUKBWVCSLRN-QMMMGPOBSA-N
XLogP1.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-(4-methoxyphenyl)sulfonyl-2-methylpropanoyl]amino]propanoic acid
CID 119370188
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
(2R)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 124589413
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 120656682
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
N-(2-amino-1-cyclopropylethyl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 119613885
N-(3-amino-2,2-dimethylpropyl)-3-(4-methoxyphenyl)sulfonyl-N,2-dimethylpropanamide;hydrochloride
CID 119653460
2-[(2-anilinoacetyl)amino]-N-hydroxy-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18368954
N-(5-amino-2-methylphenyl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 120569069
N-[(4-methoxyphenyl)sulfonylmethyl]propan-2-amine
CID 117036381
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid?
The IUPAC name of (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid (CID 28753247) is (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid is COc1ccc(S(=O)(=O)C[C@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid?
The InChIKey is SMSUUKBWVCSLRN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8(11(12)13)7-17(14,15)10-5-3-9(16-2)4-6-10/h3-6,8H,7H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid?
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 28753247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).