3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid

C12H13ClO5S — CID 117490079

IUPAC3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)C2COC2)c(Cl)c1
InChIInChI=1S/C12H13ClO5S/c13-10-5-8(2-4-12(14)15)1-3-11(10)19(16,17)9-6-18-7-9/h1,3,5,9H,2,4,6-7H2,(H,14,15)
InChIKeyKXZGMZYDWIWDGG-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.53
Rot. Bonds5

About 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid

3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid (PubChem CID 117490079) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
PubChem CID117490079
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Name3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)C2COC2)c(Cl)c1
InChIInChI=1S/C12H13ClO5S/c13-10-5-8(2-4-12(14)15)1-3-11(10)19(16,17)9-6-18-7-9/h1,3,5,9H,2,4,6-7H2,(H,14,15)
InChIKeyKXZGMZYDWIWDGG-UHFFFAOYSA-N
XLogP1.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]ethanone
CID 117468002
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
[3-bromo-4-(oxetan-3-ylsulfonyl)phenyl]methanol
CID 117492183
3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid
CID 115004684
3-(3-chloro-4-piperidin-1-ylphenyl)propanoic acid
CID 117423057
2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile
CID 84805047
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117481669
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
3-[3-chloro-4-(methoxymethyl)phenyl]propanoic acid
CID 117329480
3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid
CID 117480896

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid (CID 117490079) is 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)C2COC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
The InChIKey is KXZGMZYDWIWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c13-10-5-8(2-4-12(14)15)1-3-11(10)19(16,17)9-6-18-7-9/h1,3,5,9H,2,4,6-7H2,(H,14,15).
What are the key properties of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid?
3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid has a molecular weight of 304.75 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 117490079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).