bis(3-hydroxypropyl)sulfamic acid

C6H15NO5S — CID 90006444

IUPACbis(3-hydroxypropyl)sulfamic acid
SMILESO=S(=O)(O)N(CCCO)CCCO
InChIInChI=1S/C6H15NO5S/c8-5-1-3-7(4-2-6-9)13(10,11)12/h8-9H,1-6H2,(H,10,11,12)
InChIKeyKXJUGQBLMCSQCI-UHFFFAOYSA-N
MW213.25 g/mol
LogP-1.14
Rot. Bonds7

About bis(3-hydroxypropyl)sulfamic acid

bis(3-hydroxypropyl)sulfamic acid (PubChem CID 90006444) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is bis(3-hydroxypropyl)sulfamic acid.

Molecular Properties

Compound Namebis(3-hydroxypropyl)sulfamic acid
PubChem CID90006444
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Namebis(3-hydroxypropyl)sulfamic acid
SMILESO=S(=O)(O)N(CCCO)CCCO
InChIInChI=1S/C6H15NO5S/c8-5-1-3-7(4-2-6-9)13(10,11)12/h8-9H,1-6H2,(H,10,11,12)
InChIKeyKXJUGQBLMCSQCI-UHFFFAOYSA-N
XLogP-1.14
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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(3-hydroxypropyl)sulfamic acid?
The IUPAC name of bis(3-hydroxypropyl)sulfamic acid (CID 90006444) is bis(3-hydroxypropyl)sulfamic acid.
What is the SMILES notation for bis(3-hydroxypropyl)sulfamic acid?
The canonical SMILES for bis(3-hydroxypropyl)sulfamic acid is O=S(=O)(O)N(CCCO)CCCO.
What is the InChIKey of bis(3-hydroxypropyl)sulfamic acid?
The InChIKey is KXJUGQBLMCSQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5S/c8-5-1-3-7(4-2-6-9)13(10,11)12/h8-9H,1-6H2,(H,10,11,12).
What are the key properties of bis(3-hydroxypropyl)sulfamic acid?
bis(3-hydroxypropyl)sulfamic acid has a molecular weight of 213.25 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxypropyl)sulfamic acid is sourced from PubChem (CID 90006444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).