[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid

C6H15NO6S — CID 138609533

IUPAC[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid
SMILESCCN(C(CO)(CO)CO)S(=O)(=O)O
InChIInChI=1S/C6H15NO6S/c1-2-7(14(11,12)13)6(3-8,4-9)5-10/h8-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyVOPUFNKBDURIBY-UHFFFAOYSA-N
MW229.25 g/mol
LogP-2.17
Rot. Bonds6

About [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid

[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid (PubChem CID 138609533) has the molecular formula C6H15NO6S and a molecular weight of 229.25 g/mol. Its IUPAC name is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid.

Molecular Properties

Compound Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid
PubChem CID138609533
Molecular FormulaC6H15NO6S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid
SMILESCCN(C(CO)(CO)CO)S(=O)(=O)O
InChIInChI=1S/C6H15NO6S/c1-2-7(14(11,12)13)6(3-8,4-9)5-10/h8-10H,2-5H2,1H3,(H,11,12,13)
InChIKeyVOPUFNKBDURIBY-UHFFFAOYSA-N
XLogP-2.17
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid?
The IUPAC name of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid (CID 138609533) is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid.
What is the SMILES notation for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid?
The canonical SMILES for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid is CCN(C(CO)(CO)CO)S(=O)(=O)O.
What is the InChIKey of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid?
The InChIKey is VOPUFNKBDURIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO6S/c1-2-7(14(11,12)13)6(3-8,4-9)5-10/h8-10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid?
[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid has a molecular weight of 229.25 g/mol, XLogP of -2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-ethylsulfamic acid is sourced from PubChem (CID 138609533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).