phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid

C11H20NO8PS — CID 161171122

IUPACphosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=CC(=O)NCC(CC)S(=O)(=O)O.C=CC(=O)O.O=C(O)P
InChIInChI=1S/C7H13NO4S.C3H4O2.CH3O2P/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3(4)5;2-1(3)4/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5);4H2,(H,2,3)
InChIKeyUREMVMDCLBNWQH-UHFFFAOYSA-N
MW357.32 g/mol
LogP0.75
Rot. Bonds6

About phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid

phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid (PubChem CID 161171122) has the molecular formula C11H20NO8PS and a molecular weight of 357.32 g/mol. Its IUPAC name is phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Namephosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
PubChem CID161171122
Molecular FormulaC11H20NO8PS
Molecular Weight357.32 g/mol
Exact Mass357.06
IUPAC Namephosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=CC(=O)NCC(CC)S(=O)(=O)O.C=CC(=O)O.O=C(O)P
InChIInChI=1S/C7H13NO4S.C3H4O2.CH3O2P/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3(4)5;2-1(3)4/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5);4H2,(H,2,3)
InChIKeyUREMVMDCLBNWQH-UHFFFAOYSA-N
XLogP0.75
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 173026602
4-(prop-2-enoylamino)butane-1,3-disulfonic acid
CID 175912140
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196
1-aminopropane-1-sulfonic acid;prop-2-enoic acid
CID 162096316
methanesulfonic acid;prop-2-enoic acid
CID 87706639
3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid
CID 140867402
N-(2,2-dihydroxyethyl)prop-2-enamide
CID 22929468
N-(2-aminopropyl)prop-2-enamide
CID 19993421
6-prop-2-enoyloxyhexane-3-sulfonic acid
CID 140531480
2-(2-hydroxyethoxyamino)oxyethanol;1-(prop-2-enoylamino)propane-2-sulfonic acid
CID 88818934
formic acid;N-(2-methylpropyl)prop-2-enamide
CID 174936612
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315

Frequently Asked Questions

What is the IUPAC name of phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The IUPAC name of phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid (CID 161171122) is phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid.
What is the SMILES notation for phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The canonical SMILES for phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid is C=CC(=O)NCC(CC)S(=O)(=O)O.C=CC(=O)O.O=C(O)P.
What is the InChIKey of phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The InChIKey is UREMVMDCLBNWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C3H4O2.CH3O2P/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3(4)5;2-1(3)4/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5);4H2,(H,2,3).
What are the key properties of phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid has a molecular weight of 357.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid is sourced from PubChem (CID 161171122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).