(propan-2-ylamino)methanesulfonic acid

C4H11NO3S — CID 12731396

IUPAC(propan-2-ylamino)methanesulfonic acid
SMILESCC(C)NCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4(2)5-3-9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8)
InChIKeyFZPGMUCHOFHVQX-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.17
Rot. Bonds3

About (propan-2-ylamino)methanesulfonic acid

(propan-2-ylamino)methanesulfonic acid (PubChem CID 12731396) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is (propan-2-ylamino)methanesulfonic acid.

Molecular Properties

Compound Name(propan-2-ylamino)methanesulfonic acid
PubChem CID12731396
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name(propan-2-ylamino)methanesulfonic acid
SMILESCC(C)NCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-4(2)5-3-9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8)
InChIKeyFZPGMUCHOFHVQX-UHFFFAOYSA-N
XLogP-0.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylamino)methanesulfonic acid?
The IUPAC name of (propan-2-ylamino)methanesulfonic acid (CID 12731396) is (propan-2-ylamino)methanesulfonic acid.
What is the SMILES notation for (propan-2-ylamino)methanesulfonic acid?
The canonical SMILES for (propan-2-ylamino)methanesulfonic acid is CC(C)NCS(=O)(=O)O.
What is the InChIKey of (propan-2-ylamino)methanesulfonic acid?
The InChIKey is FZPGMUCHOFHVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-4(2)5-3-9(6,7)8/h4-5H,3H2,1-2H3,(H,6,7,8).
What are the key properties of (propan-2-ylamino)methanesulfonic acid?
(propan-2-ylamino)methanesulfonic acid has a molecular weight of 153.20 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylamino)methanesulfonic acid is sourced from PubChem (CID 12731396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).