2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)

C33H44O16S4 — CID 86591834

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCC(CO)(CO)CO
InChIInChI=1S/4C7H8O3S.C5H12O4/c4*1-6-2-4-7(5-3-6)11(8,9)10;6-1-5(2-7,3-8)4-9/h4*2-5H,1H3,(H,8,9,10);6-9H,1-4H2
InChIKeyPDRDINUUOICOAE-UHFFFAOYSA-N
MW824.97 g/mol
LogP2.91
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid) (PubChem CID 86591834) has the molecular formula C33H44O16S4 and a molecular weight of 824.97 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
PubChem CID86591834
Molecular FormulaC33H44O16S4
Molecular Weight824.97 g/mol
Exact Mass824.15
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCC(CO)(CO)CO
InChIInChI=1S/4C7H8O3S.C5H12O4/c4*1-6-2-4-7(5-3-6)11(8,9)10;6-1-5(2-7,3-8)4-9/h4*2-5H,1H3,(H,8,9,10);6-9H,1-4H2
InChIKeyPDRDINUUOICOAE-UHFFFAOYSA-N
XLogP2.91
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.97
LogP ≤ 52.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid) (CID 86591834) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)?
The InChIKey is PDRDINUUOICOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H8O3S.C5H12O4/c4*1-6-2-4-7(5-3-6)11(8,9)10;6-1-5(2-7,3-8)4-9/h4*2-5H,1H3,(H,8,9,10);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid) has a molecular weight of 824.97 g/mol, XLogP of 2.91, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 86591834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).