1,1,1-trihydroxypropane-2-sulfonic acid

C3H8O6S — CID 175179701

IUPAC1,1,1-trihydroxypropane-2-sulfonic acid
SMILESCC(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C3H8O6S/c1-2(3(4,5)6)10(7,8)9/h2,4-6H,1H3,(H,7,8,9)
InChIKeyKMIYPBRBNYIBAD-UHFFFAOYSA-N
MW172.16 g/mol
LogP-2.11
Rot. Bonds2

About 1,1,1-trihydroxypropane-2-sulfonic acid

1,1,1-trihydroxypropane-2-sulfonic acid (PubChem CID 175179701) has the molecular formula C3H8O6S and a molecular weight of 172.16 g/mol. Its IUPAC name is 1,1,1-trihydroxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1-trihydroxypropane-2-sulfonic acid
PubChem CID175179701
Molecular FormulaC3H8O6S
Molecular Weight172.16 g/mol
Exact Mass172.00
IUPAC Name1,1,1-trihydroxypropane-2-sulfonic acid
SMILESCC(C(O)(O)O)S(=O)(=O)O
InChIInChI=1S/C3H8O6S/c1-2(3(4,5)6)10(7,8)9/h2,4-6H,1H3,(H,7,8,9)
InChIKeyKMIYPBRBNYIBAD-UHFFFAOYSA-N
XLogP-2.11
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 87069248
CID 87069248
sulfuric acid;tetramethylphosphanium
CID 87132357
sodium propane-2-sulfonic acid
CID 23363435
4-silylbutane-2-sulfonic acid
CID 175153997
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
(2R)-butane-2-sulfonic acid
CID 46398806
2-deuteriopropane-2-sulfonic acid
CID 172728862
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-2-sulfonic acid
CID 174850316
potassium 1-aminopropane-2-sulfonic acid
CID 23077128

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trihydroxypropane-2-sulfonic acid?
The IUPAC name of 1,1,1-trihydroxypropane-2-sulfonic acid (CID 175179701) is 1,1,1-trihydroxypropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1-trihydroxypropane-2-sulfonic acid?
The canonical SMILES for 1,1,1-trihydroxypropane-2-sulfonic acid is CC(C(O)(O)O)S(=O)(=O)O.
What is the InChIKey of 1,1,1-trihydroxypropane-2-sulfonic acid?
The InChIKey is KMIYPBRBNYIBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O6S/c1-2(3(4,5)6)10(7,8)9/h2,4-6H,1H3,(H,7,8,9).
What are the key properties of 1,1,1-trihydroxypropane-2-sulfonic acid?
1,1,1-trihydroxypropane-2-sulfonic acid has a molecular weight of 172.16 g/mol, XLogP of -2.11, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trihydroxypropane-2-sulfonic acid is sourced from PubChem (CID 175179701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).