3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid

C13H15BrO5S — CID 79418571

IUPAC3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H15BrO5S/c14-9-3-1-2-8(4-9)5-10(13(16)17)11-6-20(18,19)7-12(11)15/h1-4,10-12,15H,5-7H2,(H,16,17)
InChIKeyROGMFZAZDUHPKE-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.10
Rot. Bonds4

About 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid

3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid (PubChem CID 79418571) has the molecular formula C13H15BrO5S and a molecular weight of 363.23 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
PubChem CID79418571
Molecular FormulaC13H15BrO5S
Molecular Weight363.23 g/mol
Exact Mass361.98
IUPAC Name3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H15BrO5S/c14-9-3-1-2-8(4-9)5-10(13(16)17)11-6-20(18,19)7-12(11)15/h1-4,10-12,15H,5-7H2,(H,16,17)
InChIKeyROGMFZAZDUHPKE-UHFFFAOYSA-N
XLogP1.10
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
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2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-bromo-3-(3-bromophenyl)propanamide
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CID 79418399
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
4-(3-bromophenyl)-2-fluorobutanoic acid
CID 84729589
(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
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2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid (CID 79418571) is 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)C1CS(=O)(=O)CC1O.
What is the InChIKey of 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid?
The InChIKey is ROGMFZAZDUHPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5S/c14-9-3-1-2-8(4-9)5-10(13(16)17)11-6-20(18,19)7-12(11)15/h1-4,10-12,15H,5-7H2,(H,16,17).
What are the key properties of 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid?
3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid has a molecular weight of 363.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid is sourced from PubChem (CID 79418571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).