bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane

C7H19NO7S — CID 20512943

IUPACbis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane
SMILESC.O=S(=O)(O)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C6H15NO7S.CH4/c8-1-5(2-9)7(15(12,13)14)6(3-10)4-11;/h5-6,8-11H,1-4H2,(H,12,13,14);1H4
InChIKeyPXSWDXGABWBZHX-UHFFFAOYSA-N
MW261.30 g/mol
LogP-2.57
Rot. Bonds7

About bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane

bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane (PubChem CID 20512943) has the molecular formula C7H19NO7S and a molecular weight of 261.30 g/mol. Its IUPAC name is bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane.

Molecular Properties

Compound Namebis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane
PubChem CID20512943
Molecular FormulaC7H19NO7S
Molecular Weight261.30 g/mol
Exact Mass261.09
IUPAC Namebis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane
SMILESC.O=S(=O)(O)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C6H15NO7S.CH4/c8-1-5(2-9)7(15(12,13)14)6(3-10)4-11;/h5-6,8-11H,1-4H2,(H,12,13,14);1H4
InChIKeyPXSWDXGABWBZHX-UHFFFAOYSA-N
XLogP-2.57
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-2.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane 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(1,3-dihydroxypropan-2-yl)sulfamic acid;methane?
The IUPAC name of bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane (CID 20512943) is bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane.
What is the SMILES notation for bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane?
The canonical SMILES for bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane is C.O=S(=O)(O)N(C(CO)CO)C(CO)CO.
What is the InChIKey of bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane?
The InChIKey is PXSWDXGABWBZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO7S.CH4/c8-1-5(2-9)7(15(12,13)14)6(3-10)4-11;/h5-6,8-11H,1-4H2,(H,12,13,14);1H4.
What are the key properties of bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane?
bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane has a molecular weight of 261.30 g/mol, XLogP of -2.57, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dihydroxypropan-2-yl)sulfamic acid;methane is sourced from PubChem (CID 20512943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).