(2S)-2-sulfonatooxypropanoate

C3H4O6S-2 — CID 25200888

IUPAC(2S)-2-sulfonatooxypropanoate
SMILESC[C@H](OS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1
InChIKeyCSRZVBCXQYEYKY-REOHCLBHSA-L
MW168.13 g/mol
LogP-2.40
Rot. Bonds3

About (2S)-2-sulfonatooxypropanoate

(2S)-2-sulfonatooxypropanoate (PubChem CID 25200888) has the molecular formula C3H4O6S-2 and a molecular weight of 168.13 g/mol. Its IUPAC name is (2S)-2-sulfonatooxypropanoate.

Molecular Properties

Compound Name(2S)-2-sulfonatooxypropanoate
PubChem CID25200888
Molecular FormulaC3H4O6S-2
Molecular Weight168.13 g/mol
Exact Mass167.97
IUPAC Name(2S)-2-sulfonatooxypropanoate
SMILESC[C@H](OS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1
InChIKeyCSRZVBCXQYEYKY-REOHCLBHSA-L
XLogP-2.40
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azanium propan-2-yl sulfate
CID 87164881
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555
zinc;2-hydroxypropanoate;sulfate
CID 86732976
dilithium bis(2-methylpropanoate)
CID 86626069
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
bis(tetramethylphosphanium);sulfate
CID 87132356
ethyl sulfate;tetramethylphosphanium
CID 161050866
(2S)-2-acetyloxypropanoate
CID 40784882
(2R)-2-sulfanylpropanoate
CID 7057984
silver (2R)-2-hydroxypropanoate
CID 14178856
lithium 2-prop-2-enoyloxypropanoate
CID 157433958

Frequently Asked Questions

What is the IUPAC name of (2S)-2-sulfonatooxypropanoate?
The IUPAC name of (2S)-2-sulfonatooxypropanoate (CID 25200888) is (2S)-2-sulfonatooxypropanoate.
What is the SMILES notation for (2S)-2-sulfonatooxypropanoate?
The canonical SMILES for (2S)-2-sulfonatooxypropanoate is C[C@H](OS(=O)(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-sulfonatooxypropanoate?
The InChIKey is CSRZVBCXQYEYKY-REOHCLBHSA-L. The full InChI is InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1.
What are the key properties of (2S)-2-sulfonatooxypropanoate?
(2S)-2-sulfonatooxypropanoate has a molecular weight of 168.13 g/mol, XLogP of -2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-sulfonatooxypropanoate is sourced from PubChem (CID 25200888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).