(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C9H10BrNO5S2 — CID 61144941

IUPAC(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO5S2/c10-7-1-2-8(17-7)18(15,16)11-4-5(12)3-6(11)9(13)14/h1-2,5-6,12H,3-4H2,(H,13,14)/t5?,6-/m0/s1
InChIKeyVIVHMWMVVZZELI-GDVGLLTNSA-N
MW356.22 g/mol
LogP0.72
Rot. Bonds3

About (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61144941) has the molecular formula C9H10BrNO5S2 and a molecular weight of 356.22 g/mol. Its IUPAC name is (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61144941
Molecular FormulaC9H10BrNO5S2
Molecular Weight356.22 g/mol
Exact Mass354.92
IUPAC Name(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO5S2/c10-7-1-2-8(17-7)18(15,16)11-4-5(12)3-6(11)9(13)14/h1-2,5-6,12H,3-4H2,(H,13,14)/t5?,6-/m0/s1
InChIKeyVIVHMWMVVZZELI-GDVGLLTNSA-N
XLogP0.72
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151107
(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 80577388
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
(2S)-4-hydroxy-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 61144532
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291217
(2R,4R)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 79000328
(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291241
(2R,4R)-1-(2,6-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999632
1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 4522839
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 61144941) is (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VIVHMWMVVZZELI-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H10BrNO5S2/c10-7-1-2-8(17-7)18(15,16)11-4-5(12)3-6(11)9(13)14/h1-2,5-6,12H,3-4H2,(H,13,14)/t5?,6-/m0/s1.
What are the key properties of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61144941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).