2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid

C12H15ClO5S — CID 104539514

IUPAC2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C12H15ClO5S/c1-3-11(12(14)15)19(16,17)7-8-6-9(13)4-5-10(8)18-2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyRCIDODHZYLYSJT-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.13
Rot. Bonds6

About 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid

2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid (PubChem CID 104539514) has the molecular formula C12H15ClO5S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid
PubChem CID104539514
Molecular FormulaC12H15ClO5S
Molecular Weight306.77 g/mol
Exact Mass306.03
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C12H15ClO5S/c1-3-11(12(14)15)19(16,17)7-8-6-9(13)4-5-10(8)18-2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyRCIDODHZYLYSJT-UHFFFAOYSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-N-phenylpropanamide
CID 51933875
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
3-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133241219
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
(2S)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107563797
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 82092658
2-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 113351921

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid (CID 104539514) is 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid is CCC(C(=O)O)S(=O)(=O)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid?
The InChIKey is RCIDODHZYLYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5S/c1-3-11(12(14)15)19(16,17)7-8-6-9(13)4-5-10(8)18-2/h4-6,11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid?
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid has a molecular weight of 306.77 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 104539514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).