(4R)-4-bromo-5-sulfopentanoic acid

C5H9BrO5S — CID 174420228

IUPAC(4R)-4-bromo-5-sulfopentanoic acid
SMILESO=C(O)CC[C@@H](Br)CS(=O)(=O)O
InChIInChI=1S/C5H9BrO5S/c6-4(1-2-5(7)8)3-12(9,10)11/h4H,1-3H2,(H,7,8)(H,9,10,11)/t4-/m1/s1
InChIKeyFWXNVDIMWLMKIO-SCSAIBSYSA-N
MW261.09 g/mol
LogP0.50
Rot. Bonds5

About (4R)-4-bromo-5-sulfopentanoic acid

(4R)-4-bromo-5-sulfopentanoic acid (PubChem CID 174420228) has the molecular formula C5H9BrO5S and a molecular weight of 261.09 g/mol. Its IUPAC name is (4R)-4-bromo-5-sulfopentanoic acid.

Molecular Properties

Compound Name(4R)-4-bromo-5-sulfopentanoic acid
PubChem CID174420228
Molecular FormulaC5H9BrO5S
Molecular Weight261.09 g/mol
Exact Mass259.94
IUPAC Name(4R)-4-bromo-5-sulfopentanoic acid
SMILESO=C(O)CC[C@@H](Br)CS(=O)(=O)O
InChIInChI=1S/C5H9BrO5S/c6-4(1-2-5(7)8)3-12(9,10)11/h4H,1-3H2,(H,7,8)(H,9,10,11)/t4-/m1/s1
InChIKeyFWXNVDIMWLMKIO-SCSAIBSYSA-N
XLogP0.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-bromohexadecanoic acid
CID 164519411
2-amino-3-sulfopropanoic acid;butanedioic acid
CID 174432635
2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid
CID 130427043
4,7,10-trihydroxytridecanedioic acid
CID 174508120
butanedioic acid;sulfane;sulfuric acid
CID 172824960
4-chloro-4-hydroxybutanoic acid
CID 87098344
2-aminopentanedioic acid;methanesulfonic acid
CID 87765060
tris(2-carboxyethyl)-hydroxyphosphanium
CID 87704459
2-(2-sulfoethylamino)pentanedioic acid
CID 18425093
4-amino-4-hydroxybutanoic acid;palladium
CID 87204989
(2R)-2-hydroxypentanedioic acid;hydrate
CID 141372843
5,5-dibromopentanoic acid
CID 54289064

Frequently Asked Questions

What is the IUPAC name of (4R)-4-bromo-5-sulfopentanoic acid?
The IUPAC name of (4R)-4-bromo-5-sulfopentanoic acid (CID 174420228) is (4R)-4-bromo-5-sulfopentanoic acid.
What is the SMILES notation for (4R)-4-bromo-5-sulfopentanoic acid?
The canonical SMILES for (4R)-4-bromo-5-sulfopentanoic acid is O=C(O)CC[C@@H](Br)CS(=O)(=O)O.
What is the InChIKey of (4R)-4-bromo-5-sulfopentanoic acid?
The InChIKey is FWXNVDIMWLMKIO-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9BrO5S/c6-4(1-2-5(7)8)3-12(9,10)11/h4H,1-3H2,(H,7,8)(H,9,10,11)/t4-/m1/s1.
What are the key properties of (4R)-4-bromo-5-sulfopentanoic acid?
(4R)-4-bromo-5-sulfopentanoic acid has a molecular weight of 261.09 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-bromo-5-sulfopentanoic acid is sourced from PubChem (CID 174420228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).