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

C6H15NO7S — CID 20512880

IUPACbis(1,3-dihydroxypropan-2-yl)sulfamic acid
SMILESO=S(=O)(O)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C6H15NO7S/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)
InChIKeyBFCXPLDMMNVLFD-UHFFFAOYSA-N
MW245.25 g/mol
LogP-3.20
Rot. Bonds7

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

bis(1,3-dihydroxypropan-2-yl)sulfamic acid (PubChem CID 20512880) has the molecular formula C6H15NO7S and a molecular weight of 245.25 g/mol. Its IUPAC name is bis(1,3-dihydroxypropan-2-yl)sulfamic acid.

Molecular Properties

Compound Namebis(1,3-dihydroxypropan-2-yl)sulfamic acid
PubChem CID20512880
Molecular FormulaC6H15NO7S
Molecular Weight245.25 g/mol
Exact Mass245.06
IUPAC Namebis(1,3-dihydroxypropan-2-yl)sulfamic acid
SMILESO=S(=O)(O)N(C(CO)CO)C(CO)CO
InChIInChI=1S/C6H15NO7S/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)
InChIKeyBFCXPLDMMNVLFD-UHFFFAOYSA-N
XLogP-3.20
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-3.20
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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Related Compounds

CID 3123586
CID 3123586
CID 20512879
CID 20512879
CID 20512943
CID 20512943
CID 87667857
CID 87667857
CID 138609533
CID 138609533
CID 141025043
CID 141025043
CID 159321918
CID 159321918
CID 174821070
CID 174821070
CID 175219655
CID 175219655
CID 88730708
CID 88730708
CID 130570533
CID 130570533

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dihydroxypropan-2-yl)sulfamic acid?
The IUPAC name of bis(1,3-dihydroxypropan-2-yl)sulfamic acid (CID 20512880) is bis(1,3-dihydroxypropan-2-yl)sulfamic acid.
What is the SMILES notation for bis(1,3-dihydroxypropan-2-yl)sulfamic acid?
The canonical SMILES for bis(1,3-dihydroxypropan-2-yl)sulfamic acid is O=S(=O)(O)N(C(CO)CO)C(CO)CO.
What is the InChIKey of bis(1,3-dihydroxypropan-2-yl)sulfamic acid?
The InChIKey is BFCXPLDMMNVLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO7S/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).
What are the key properties of bis(1,3-dihydroxypropan-2-yl)sulfamic acid?
bis(1,3-dihydroxypropan-2-yl)sulfamic acid has a molecular weight of 245.25 g/mol, XLogP of -3.20, 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 is sourced from PubChem (CID 20512880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).