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

C8H21NO7S — CID 20512879

IUPACbis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane
SMILESCC.O=S(=O)(O)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C6H15NO7S.C2H6/c8-1-5(2-9)7(15(12,13)14)6(3-10)4-11;1-2/h5-6,8-11H,1-4H2,(H,12,13,14);1-2H3
InChIKeyUKFTUHZHNJOUHC-UHFFFAOYSA-N
MW275.32 g/mol
LogP-2.18
Rot. Bonds7

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

bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane (PubChem CID 20512879) has the molecular formula C8H21NO7S and a molecular weight of 275.32 g/mol. Its IUPAC name is bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane.

Molecular Properties

Compound Namebis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane
PubChem CID20512879
Molecular FormulaC8H21NO7S
Molecular Weight275.32 g/mol
Exact Mass275.10
IUPAC Namebis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane
SMILESCC.O=S(=O)(O)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C6H15NO7S.C2H6/c8-1-5(2-9)7(15(12,13)14)6(3-10)4-11;1-2/h5-6,8-11H,1-4H2,(H,12,13,14);1-2H3
InChIKeyUKFTUHZHNJOUHC-UHFFFAOYSA-N
XLogP-2.18
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane?
The IUPAC name of bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane (CID 20512879) is bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane.
What is the SMILES notation for bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane?
The canonical SMILES for bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane is CC.O=S(=O)(O)N(C(CO)CO)C(CO)CO.
What is the InChIKey of bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane?
The InChIKey is UKFTUHZHNJOUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO7S.C2H6/c8-1-5(2-9)7(15(12,13)14)6(3-10)4-11;1-2/h5-6,8-11H,1-4H2,(H,12,13,14);1-2H3.
What are the key properties of bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane?
bis(1,3-dihydroxypropan-2-yl)sulfamic acid;ethane has a molecular weight of 275.32 g/mol, XLogP of -2.18, 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;ethane is sourced from PubChem (CID 20512879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).