3-(methanesulfonamido)propane-1-sulfonic acid

C4H11NO5S2 — CID 21043250

IUPAC3-(methanesulfonamido)propane-1-sulfonic acid
SMILESCS(=O)(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C4H11NO5S2/c1-11(6,7)5-3-2-4-12(8,9)10/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyLWCSFWLVZAEPFL-UHFFFAOYSA-N
MW217.27 g/mol
LogP-1.19
Rot. Bonds5

About 3-(methanesulfonamido)propane-1-sulfonic acid

3-(methanesulfonamido)propane-1-sulfonic acid (PubChem CID 21043250) has the molecular formula C4H11NO5S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(methanesulfonamido)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(methanesulfonamido)propane-1-sulfonic acid
PubChem CID21043250
Molecular FormulaC4H11NO5S2
Molecular Weight217.27 g/mol
Exact Mass217.01
IUPAC Name3-(methanesulfonamido)propane-1-sulfonic acid
SMILESCS(=O)(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C4H11NO5S2/c1-11(6,7)5-3-2-4-12(8,9)10/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyLWCSFWLVZAEPFL-UHFFFAOYSA-N
XLogP-1.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)propane-1-sulfonic acid?
The IUPAC name of 3-(methanesulfonamido)propane-1-sulfonic acid (CID 21043250) is 3-(methanesulfonamido)propane-1-sulfonic acid.
What is the SMILES notation for 3-(methanesulfonamido)propane-1-sulfonic acid?
The canonical SMILES for 3-(methanesulfonamido)propane-1-sulfonic acid is CS(=O)(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(methanesulfonamido)propane-1-sulfonic acid?
The InChIKey is LWCSFWLVZAEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO5S2/c1-11(6,7)5-3-2-4-12(8,9)10/h5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 3-(methanesulfonamido)propane-1-sulfonic acid?
3-(methanesulfonamido)propane-1-sulfonic acid has a molecular weight of 217.27 g/mol, XLogP of -1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)propane-1-sulfonic acid is sourced from PubChem (CID 21043250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).