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

pentan-3-yl(propan-2-yl)sulfamic acid
CID 156663474
di(butan-2-yl)sulfamic acid
CID 156663387
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
2-hydroxyethane-1,1-disulfonic acid
CID 18781737
N-[(2R)-1-hydroxybutan-2-yl]-N-methylmethanesulfonamide
CID 146435596
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272
1-chloroethyl(1-chloropropyl)sulfamic acid
CID 57052891
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
2-[1,3-dihydroxypropan-2-yl(hydroxymethyl)amino]ethanesulfonate
CID 86307784
dihydroxysulfamic acid
CID 175469759

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).