2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid

C6H12O5S — CID 174926640

IUPAC2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid
SMILESC=C(C)OCC(O)CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-5(2)11-3-6(7)4-12(8,9)10/h6-7H,1,3-4H2,2H3,(H,8,9,10)
InChIKeySTCKTBVPFBWBQZ-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.21
Rot. Bonds5

About 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid

2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid (PubChem CID 174926640) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid
PubChem CID174926640
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid
SMILESC=C(C)OCC(O)CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-5(2)11-3-6(7)4-12(8,9)10/h6-7H,1,3-4H2,2H3,(H,8,9,10)
InChIKeySTCKTBVPFBWBQZ-UHFFFAOYSA-N
XLogP-0.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 20821763
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CID 154444546
1-prop-1-en-2-yloxypropan-2-ol
CID 15051326
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
1,3-dihydroxybutane-1,4-disulfonic acid
CID 90795169
3-methyl-1-methylsulfonylbut-3-en-2-ol
CID 115817465
sodium 3-chloro-2-hydroxypropane-1-sulfonic acid
CID 19438256
3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
CID 87622109
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
CID 87204647
CID 87204647

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid (CID 174926640) is 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid is C=C(C)OCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid?
The InChIKey is STCKTBVPFBWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-5(2)11-3-6(7)4-12(8,9)10/h6-7H,1,3-4H2,2H3,(H,8,9,10).
What are the key properties of 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid?
2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid has a molecular weight of 196.22 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 174926640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).