3-carbamimidoyloxysulfonylpropane-1-sulfonic acid

C4H10N2O6S2 — CID 174498925

IUPAC3-carbamimidoyloxysulfonylpropane-1-sulfonic acid
SMILES[H]/N=C(\N)OS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O6S2/c5-4(6)12-14(10,11)3-1-2-13(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyMVLPQYNOQLGULP-UHFFFAOYSA-N
MW246.27 g/mol
LogP-1.50
Rot. Bonds5

About 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid

3-carbamimidoyloxysulfonylpropane-1-sulfonic acid (PubChem CID 174498925) has the molecular formula C4H10N2O6S2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-carbamimidoyloxysulfonylpropane-1-sulfonic acid
PubChem CID174498925
Molecular FormulaC4H10N2O6S2
Molecular Weight246.27 g/mol
Exact Mass246.00
IUPAC Name3-carbamimidoyloxysulfonylpropane-1-sulfonic acid
SMILES[H]/N=C(\N)OS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C4H10N2O6S2/c5-4(6)12-14(10,11)3-1-2-13(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKeyMVLPQYNOQLGULP-UHFFFAOYSA-N
XLogP-1.50
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Einecs 282-180-2
CID 44153603
3-Carbamimidoyloxypropane-1-sulfonic acid
CID 11715291
Guanidine;3-sulfanylpropane-1-sulfonic acid
CID 13862882
2-[Carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid
CID 87238743
3-(Diaminomethylideneamino)sulfonylpropane-1-sulfonic acid
CID 88862945
Guanidine;1-sulfanylpropane-1-sulfonic acid
CID 159644054
Guanidine;propane-1-sulfonic acid
CID 160643054
Guanidine;3-sulfanylidenepropane-1-sulfonic acid
CID 160783192

Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid (CID 174498925) is 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid is [H]/N=C(\N)OS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid?
The InChIKey is MVLPQYNOQLGULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O6S2/c5-4(6)12-14(10,11)3-1-2-13(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9).
What are the key properties of 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid?
3-carbamimidoyloxysulfonylpropane-1-sulfonic acid has a molecular weight of 246.27 g/mol, XLogP of -1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoyloxysulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 174498925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).