bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid

C6H15NO9S — CID 88730708

IUPACbis(1,1,3-trihydroxypropan-2-yl)sulfamic acid
SMILESO=S(=O)(O)N(C(CO)C(O)O)C(CO)C(O)O
InChIInChI=1S/C6H15NO9S/c8-1-3(5(10)11)7(17(14,15)16)4(2-9)6(12)13/h3-6,8-13H,1-2H2,(H,14,15,16)
InChIKeyVSPHGDAVNSDMLE-UHFFFAOYSA-N
MW277.25 g/mol
LogP-4.57
Rot. Bonds7

About bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid

bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid (PubChem CID 88730708) has the molecular formula C6H15NO9S and a molecular weight of 277.25 g/mol. Its IUPAC name is bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid.

Molecular Properties

Compound Namebis(1,1,3-trihydroxypropan-2-yl)sulfamic acid
PubChem CID88730708
Molecular FormulaC6H15NO9S
Molecular Weight277.25 g/mol
Exact Mass277.05
IUPAC Namebis(1,1,3-trihydroxypropan-2-yl)sulfamic acid
SMILESO=S(=O)(O)N(C(CO)C(O)O)C(CO)C(O)O
InChIInChI=1S/C6H15NO9S/c8-1-3(5(10)11)7(17(14,15)16)4(2-9)6(12)13/h3-6,8-13H,1-2H2,(H,14,15,16)
InChIKeyVSPHGDAVNSDMLE-UHFFFAOYSA-N
XLogP-4.57
TPSA178.99 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.25
LogP ≤ 5-4.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid?
The IUPAC name of bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid (CID 88730708) is bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid.
What is the SMILES notation for bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid?
The canonical SMILES for bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid is O=S(=O)(O)N(C(CO)C(O)O)C(CO)C(O)O.
What is the InChIKey of bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid?
The InChIKey is VSPHGDAVNSDMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO9S/c8-1-3(5(10)11)7(17(14,15)16)4(2-9)6(12)13/h3-6,8-13H,1-2H2,(H,14,15,16).
What are the key properties of bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid?
bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid has a molecular weight of 277.25 g/mol, XLogP of -4.57, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,3-trihydroxypropan-2-yl)sulfamic acid is sourced from PubChem (CID 88730708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).