(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C9H9BrClNO5S2 — CID 80577388

IUPAC(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H9BrClNO5S2/c10-8-5(11)2-7(18-8)19(16,17)12-3-4(13)1-6(12)9(14)15/h2,4,6,13H,1,3H2,(H,14,15)/t4-,6+/m1/s1
InChIKeyUVTZPZZETONKIA-XINAWCOVSA-N
MW390.66 g/mol
LogP1.37
Rot. Bonds3

About (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 80577388) has the molecular formula C9H9BrClNO5S2 and a molecular weight of 390.66 g/mol. Its IUPAC name is (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID80577388
Molecular FormulaC9H9BrClNO5S2
Molecular Weight390.66 g/mol
Exact Mass388.88
IUPAC Name(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H9BrClNO5S2/c10-8-5(11)2-7(18-8)19(16,17)12-3-4(13)1-6(12)9(14)15/h2,4,6,13H,1,3H2,(H,14,15)/t4-,6+/m1/s1
InChIKeyUVTZPZZETONKIA-XINAWCOVSA-N
XLogP1.37
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.66
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(5-bromothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61144941
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291217
3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80577331
(2S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151107
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 79987621
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2S)-1-(2-chloro-5-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 105399718
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(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-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000802

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 80577388) is (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is UVTZPZZETONKIA-XINAWCOVSA-N. The full InChI is InChI=1S/C9H9BrClNO5S2/c10-8-5(11)2-7(18-8)19(16,17)12-3-4(13)1-6(12)9(14)15/h2,4,6,13H,1,3H2,(H,14,15)/t4-,6+/m1/s1.
What are the key properties of (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 390.66 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80577388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).