(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid

C13H15BrO4S — CID 93324806

IUPAC(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrO4S/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16)/t10-,12+/m0/s1
InChIKeyJXNFFYMTEVUTMU-CMPLNLGQSA-N
MW347.23 g/mol
LogP2.13
Rot. Bonds4

About (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid

(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid (PubChem CID 93324806) has the molecular formula C13H15BrO4S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
PubChem CID93324806
Molecular FormulaC13H15BrO4S
Molecular Weight347.23 g/mol
Exact Mass345.99
IUPAC Name(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrO4S/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16)/t10-,12+/m0/s1
InChIKeyJXNFFYMTEVUTMU-CMPLNLGQSA-N
XLogP2.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
CID 79418571
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
CID 83172762
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
CID 114334150
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid
CID 54982854
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide
CID 166378899

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid?
The IUPAC name of (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid (CID 93324806) is (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid.
What is the SMILES notation for (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid?
The canonical SMILES for (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid is O=C(O)[C@H](Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid?
The InChIKey is JXNFFYMTEVUTMU-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H15BrO4S/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16)/t10-,12+/m0/s1.
What are the key properties of (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid?
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid has a molecular weight of 347.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid is sourced from PubChem (CID 93324806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).