3,3-dihydroxypropyl sulfamate

C3H9NO5S — CID 175214386

IUPAC3,3-dihydroxypropyl sulfamate
SMILESNS(=O)(=O)OCCC(O)O
InChIInChI=1S/C3H9NO5S/c4-10(7,8)9-2-1-3(5)6/h3,5-6H,1-2H2,(H2,4,7,8)
InChIKeyMVEISULTNKEDPQ-UHFFFAOYSA-N
MW171.17 g/mol
LogP-2.09
Rot. Bonds4

About 3,3-dihydroxypropyl sulfamate

3,3-dihydroxypropyl sulfamate (PubChem CID 175214386) has the molecular formula C3H9NO5S and a molecular weight of 171.17 g/mol. Its IUPAC name is 3,3-dihydroxypropyl sulfamate.

Molecular Properties

Compound Name3,3-dihydroxypropyl sulfamate
PubChem CID175214386
Molecular FormulaC3H9NO5S
Molecular Weight171.17 g/mol
Exact Mass171.02
IUPAC Name3,3-dihydroxypropyl sulfamate
SMILESNS(=O)(=O)OCCC(O)O
InChIInChI=1S/C3H9NO5S/c4-10(7,8)9-2-1-3(5)6/h3,5-6H,1-2H2,(H2,4,7,8)
InChIKeyMVEISULTNKEDPQ-UHFFFAOYSA-N
XLogP-2.09
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-dihydroxypropyl methyl sulfate
CID 174855888
3,3-dihydroxypropane-1-sulfonamide
CID 137371619
10-methylundecyl sulfamate
CID 175528818
3-oxobutyl sulfamate
CID 165129183
3,3-dihydroxypropyl hydrogen carbonate
CID 123387402
2-hydroxybutyl sulfamate
CID 119095429
CID 87410650
CID 87410650
2-methylpropyl sulfamate
CID 10219546
[1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate
CID 54018675
dodecyl sulfamate;indigane
CID 174847120
2-propylpentyl sulfamate
CID 71718858
2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 19938693

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl sulfamate?
The IUPAC name of 3,3-dihydroxypropyl sulfamate (CID 175214386) is 3,3-dihydroxypropyl sulfamate.
What is the SMILES notation for 3,3-dihydroxypropyl sulfamate?
The canonical SMILES for 3,3-dihydroxypropyl sulfamate is NS(=O)(=O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl sulfamate?
The InChIKey is MVEISULTNKEDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO5S/c4-10(7,8)9-2-1-3(5)6/h3,5-6H,1-2H2,(H2,4,7,8).
What are the key properties of 3,3-dihydroxypropyl sulfamate?
3,3-dihydroxypropyl sulfamate has a molecular weight of 171.17 g/mol, XLogP of -2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl sulfamate is sourced from PubChem (CID 175214386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).