(2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate

C7H13NO5S — CID 87793895

IUPAC(2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate
SMILESC=C(C)C(=O)NOS(=O)(=O)CCCO
InChIInChI=1S/C7H13NO5S/c1-6(2)7(10)8-13-14(11,12)5-3-4-9/h9H,1,3-5H2,2H3,(H,8,10)
InChIKeyMVIKWTKKNWYONO-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.68
Rot. Bonds6

About (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate

(2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate (PubChem CID 87793895) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate
PubChem CID87793895
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate
SMILESC=C(C)C(=O)NOS(=O)(=O)CCCO
InChIInChI=1S/C7H13NO5S/c1-6(2)7(10)8-13-14(11,12)5-3-4-9/h9H,1,3-5H2,2H3,(H,8,10)
InChIKeyMVIKWTKKNWYONO-UHFFFAOYSA-N
XLogP-0.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylprop-2-enoylamino) sulfate
CID 174631095
prop-1-en-2-yl 3-hydroxypropane-1-sulfonate
CID 175525822
bis(2-methylprop-2-enoylamino) carbonate
CID 174523368
hexane-1,6-diol;bis(2-methylprop-2-enamide)
CID 122530831
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
sulfo 3-hydroxypropane-1-sulfonate
CID 54434752
3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium
CID 87721561
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 146236857
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate
CID 87201956
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
acetic acid;methanesulfonic acid;propane-1,3-diol
CID 87347488

Frequently Asked Questions

What is the IUPAC name of (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate?
The IUPAC name of (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate (CID 87793895) is (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate.
What is the SMILES notation for (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate?
The canonical SMILES for (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate is C=C(C)C(=O)NOS(=O)(=O)CCCO.
What is the InChIKey of (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate?
The InChIKey is MVIKWTKKNWYONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-6(2)7(10)8-13-14(11,12)5-3-4-9/h9H,1,3-5H2,2H3,(H,8,10).
What are the key properties of (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate?
(2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate has a molecular weight of 223.25 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 87793895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).