3-hydroxy-2-(3-sulfopropoxy)propanoic acid

C6H12O7S — CID 57028128

IUPAC3-hydroxy-2-(3-sulfopropoxy)propanoic acid
SMILESO=C(O)C(CO)OCCCS(=O)(=O)O
InChIInChI=1S/C6H12O7S/c7-4-5(6(8)9)13-2-1-3-14(10,11)12/h5,7H,1-4H2,(H,8,9)(H,10,11,12)
InChIKeyBZYQRBJEMKROEL-UHFFFAOYSA-N
MW228.22 g/mol
LogP-1.27
Rot. Bonds7

About 3-hydroxy-2-(3-sulfopropoxy)propanoic acid

3-hydroxy-2-(3-sulfopropoxy)propanoic acid (PubChem CID 57028128) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-hydroxy-2-(3-sulfopropoxy)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-sulfopropoxy)propanoic acid
PubChem CID57028128
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name3-hydroxy-2-(3-sulfopropoxy)propanoic acid
SMILESO=C(O)C(CO)OCCCS(=O)(=O)O
InChIInChI=1S/C6H12O7S/c7-4-5(6(8)9)13-2-1-3-14(10,11)12/h5,7H,1-4H2,(H,8,9)(H,10,11,12)
InChIKeyBZYQRBJEMKROEL-UHFFFAOYSA-N
XLogP-1.27
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-propoxypropanoic acid
CID 87915368
3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid
CID 175590348
propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid
CID 158271977
3-chlorooxypropane-1-sulfonic acid
CID 22078943
2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid
CID 106676696
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
2-tert-butylperoxy-3-hydroxypropanoic acid
CID 88805626
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-sulfopropoxy)propanoic acid?
The IUPAC name of 3-hydroxy-2-(3-sulfopropoxy)propanoic acid (CID 57028128) is 3-hydroxy-2-(3-sulfopropoxy)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(3-sulfopropoxy)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(3-sulfopropoxy)propanoic acid is O=C(O)C(CO)OCCCS(=O)(=O)O.
What is the InChIKey of 3-hydroxy-2-(3-sulfopropoxy)propanoic acid?
The InChIKey is BZYQRBJEMKROEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7S/c7-4-5(6(8)9)13-2-1-3-14(10,11)12/h5,7H,1-4H2,(H,8,9)(H,10,11,12).
What are the key properties of 3-hydroxy-2-(3-sulfopropoxy)propanoic acid?
3-hydroxy-2-(3-sulfopropoxy)propanoic acid has a molecular weight of 228.22 g/mol, XLogP of -1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-sulfopropoxy)propanoic acid is sourced from PubChem (CID 57028128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).