1-hydroxy-3-propoxypropane-2-sulfonic acid

C6H14O5S — CID 133065091

IUPAC1-hydroxy-3-propoxypropane-2-sulfonic acid
SMILESCCCOCC(CO)S(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-2-3-11-5-6(4-7)12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyYSQSWEDSKCGHQO-UHFFFAOYSA-N
MW198.24 g/mol
LogP-0.34
Rot. Bonds6

About 1-hydroxy-3-propoxypropane-2-sulfonic acid

1-hydroxy-3-propoxypropane-2-sulfonic acid (PubChem CID 133065091) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-hydroxy-3-propoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-3-propoxypropane-2-sulfonic acid
PubChem CID133065091
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name1-hydroxy-3-propoxypropane-2-sulfonic acid
SMILESCCCOCC(CO)S(=O)(=O)O
InChIInChI=1S/C6H14O5S/c1-2-3-11-5-6(4-7)12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)
InChIKeyYSQSWEDSKCGHQO-UHFFFAOYSA-N
XLogP-0.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-Propanesulfonic acid, 3-hydroxy-
CID 85181
4-Hydroxy-1-butanesulfonic acid
CID 96391
1-Hydroxy-2-propanesulfonic acid
CID 410088
1-Hydroxy-1-butanesulfonic acid
CID 421882
2-Butanesulfonic acid, 4-hydroxy-
CID 112575
4-Ethoxy-1-butanesulfonic acid
CID 407195
3-Methoxypropane-1-sulfonic acid
CID 104038
1-Hydroxypropane-1-sulfonic acid
CID 13829208
1-Hydroxy-2-methyl-1-propanesulfonic acid
CID 414869
1-Propanesulfonic acid, 3-[(4-hydroxy-2-butynyl)oxy]-
CID 3018566
1-(Propoxy)propane-2,3-disulfonic acid
CID 53938879
Tris-hydroxymethylethane sulfonic acid
CID 87256785

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-propoxypropane-2-sulfonic acid?
The IUPAC name of 1-hydroxy-3-propoxypropane-2-sulfonic acid (CID 133065091) is 1-hydroxy-3-propoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-hydroxy-3-propoxypropane-2-sulfonic acid?
The canonical SMILES for 1-hydroxy-3-propoxypropane-2-sulfonic acid is CCCOCC(CO)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-3-propoxypropane-2-sulfonic acid?
The InChIKey is YSQSWEDSKCGHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S/c1-2-3-11-5-6(4-7)12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10).
What are the key properties of 1-hydroxy-3-propoxypropane-2-sulfonic acid?
1-hydroxy-3-propoxypropane-2-sulfonic acid has a molecular weight of 198.24 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-propoxypropane-2-sulfonic acid is sourced from PubChem (CID 133065091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).