1-(methanesulfonamido)propane-2-sulfonic acid

C4H11NO5S2 — CID 20769651

IUPAC1-(methanesulfonamido)propane-2-sulfonic acid
SMILESCC(CNS(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C4H11NO5S2/c1-4(12(8,9)10)3-5-11(2,6)7/h4-5H,3H2,1-2H3,(H,8,9,10)
InChIKeyQLDQIKDAVCYMCH-UHFFFAOYSA-N
MW217.27 g/mol
LogP-1.19
Rot. Bonds4

About 1-(methanesulfonamido)propane-2-sulfonic acid

1-(methanesulfonamido)propane-2-sulfonic acid (PubChem CID 20769651) has the molecular formula C4H11NO5S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(methanesulfonamido)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(methanesulfonamido)propane-2-sulfonic acid
PubChem CID20769651
Molecular FormulaC4H11NO5S2
Molecular Weight217.27 g/mol
Exact Mass217.01
IUPAC Name1-(methanesulfonamido)propane-2-sulfonic acid
SMILESCC(CNS(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C4H11NO5S2/c1-4(12(8,9)10)3-5-11(2,6)7/h4-5H,3H2,1-2H3,(H,8,9,10)
InChIKeyQLDQIKDAVCYMCH-UHFFFAOYSA-N
XLogP-1.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Tramiprosate
CID 1646
3-(Methanesulfonylsulfanyl)propan-1-amine
CID 2735412
3-[[(Perfluoropropyl)sulfonyl]amino]propanesulfonic acid
CID 139595508
3-[(Perfluorobutanesulfonyl)amino]propane-1-sulfonic acid
CID 139596628
Sodium;3-aminopropane-1-sulfonic acid;hydrate
CID 25163030
1-Amino-1-butanesulfonic acid
CID 344577
4-Aminobutanesulfonic acid
CID 3014806
2-Amino-1-butanesulfonic acid
CID 222929
N-ethylethane-1-sulfonamide
CID 3302035
Homothiotaurine
CID 191044
1-Propanesulfonic acid,3-amino-, sodium salt, hydrate (1:1:2)
CID 16218904
Sodium;3-aminopropane-1-sulfonic acid;dihydrate
CID 178874006

Frequently Asked Questions

What is the IUPAC name of 1-(methanesulfonamido)propane-2-sulfonic acid?
The IUPAC name of 1-(methanesulfonamido)propane-2-sulfonic acid (CID 20769651) is 1-(methanesulfonamido)propane-2-sulfonic acid.
What is the SMILES notation for 1-(methanesulfonamido)propane-2-sulfonic acid?
The canonical SMILES for 1-(methanesulfonamido)propane-2-sulfonic acid is CC(CNS(C)(=O)=O)S(=O)(=O)O.
What is the InChIKey of 1-(methanesulfonamido)propane-2-sulfonic acid?
The InChIKey is QLDQIKDAVCYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO5S2/c1-4(12(8,9)10)3-5-11(2,6)7/h4-5H,3H2,1-2H3,(H,8,9,10).
What are the key properties of 1-(methanesulfonamido)propane-2-sulfonic acid?
1-(methanesulfonamido)propane-2-sulfonic acid has a molecular weight of 217.27 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methanesulfonamido)propane-2-sulfonic acid is sourced from PubChem (CID 20769651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).