2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid

C8H18O18S4 — CID 175440805

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid
SMILESO=C(O)C(C(S(=O)(=O)O)S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6O14S4/c6-1-5(2-7,3-8)4-9;4-1(5)3(20(12,13)14,21(15,16)17)2(18(6,7)8)19(9,10)11/h6-9H,1-4H2;2H,(H,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyKTYCURNUAKMRLI-UHFFFAOYSA-N
MW530.48 g/mol
LogP-5.41
Rot. Bonds10

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid (PubChem CID 175440805) has the molecular formula C8H18O18S4 and a molecular weight of 530.48 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid
PubChem CID175440805
Molecular FormulaC8H18O18S4
Molecular Weight530.48 g/mol
Exact Mass529.94
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid
SMILESO=C(O)C(C(S(=O)(=O)O)S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H6O14S4/c6-1-5(2-7,3-8)4-9;4-1(5)3(20(12,13)14,21(15,16)17)2(18(6,7)8)19(9,10)11/h6-9H,1-4H2;2H,(H,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyKTYCURNUAKMRLI-UHFFFAOYSA-N
XLogP-5.41
TPSA335.70 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 5-5.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid
CID 21248699
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid
CID 86747667
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
CID 159916720
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid
CID 175452511
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid (CID 175440805) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid is O=C(O)C(C(S(=O)(=O)O)S(=O)(=O)O)(S(=O)(=O)O)S(=O)(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid?
The InChIKey is KTYCURNUAKMRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H6O14S4/c6-1-5(2-7,3-8)4-9;4-1(5)3(20(12,13)14,21(15,16)17)2(18(6,7)8)19(9,10)11/h6-9H,1-4H2;2H,(H,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid has a molecular weight of 530.48 g/mol, XLogP of -5.41, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrasulfopropanoic acid is sourced from PubChem (CID 175440805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).