1-amino-3-chloropropan-2-ol;methanesulfonic acid

C4H12ClNO4S — CID 87816354

IUPAC1-amino-3-chloropropan-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC(O)CCl
InChIInChI=1S/C3H8ClNO.CH4O3S/c4-1-3(6)2-5;1-5(2,3)4/h3,6H,1-2,5H2;1H3,(H,2,3,4)
InChIKeyRTSAOAOFVDUPRN-UHFFFAOYSA-N
MW205.66 g/mol
LogP-0.95
Rot. Bonds2

About 1-amino-3-chloropropan-2-ol;methanesulfonic acid

1-amino-3-chloropropan-2-ol;methanesulfonic acid (PubChem CID 87816354) has the molecular formula C4H12ClNO4S and a molecular weight of 205.66 g/mol. Its IUPAC name is 1-amino-3-chloropropan-2-ol;methanesulfonic acid.

Molecular Properties

Compound Name1-amino-3-chloropropan-2-ol;methanesulfonic acid
PubChem CID87816354
Molecular FormulaC4H12ClNO4S
Molecular Weight205.66 g/mol
Exact Mass205.02
IUPAC Name1-amino-3-chloropropan-2-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC(O)CCl
InChIInChI=1S/C3H8ClNO.CH4O3S/c4-1-3(6)2-5;1-5(2,3)4/h3,6H,1-2,5H2;1H3,(H,2,3,4)
InChIKeyRTSAOAOFVDUPRN-UHFFFAOYSA-N
XLogP-0.95
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-chloropropan-2-ol;methanesulfonic acid?
The IUPAC name of 1-amino-3-chloropropan-2-ol;methanesulfonic acid (CID 87816354) is 1-amino-3-chloropropan-2-ol;methanesulfonic acid.
What is the SMILES notation for 1-amino-3-chloropropan-2-ol;methanesulfonic acid?
The canonical SMILES for 1-amino-3-chloropropan-2-ol;methanesulfonic acid is CS(=O)(=O)O.NCC(O)CCl.
What is the InChIKey of 1-amino-3-chloropropan-2-ol;methanesulfonic acid?
The InChIKey is RTSAOAOFVDUPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClNO.CH4O3S/c4-1-3(6)2-5;1-5(2,3)4/h3,6H,1-2,5H2;1H3,(H,2,3,4).
What are the key properties of 1-amino-3-chloropropan-2-ol;methanesulfonic acid?
1-amino-3-chloropropan-2-ol;methanesulfonic acid has a molecular weight of 205.66 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-chloropropan-2-ol;methanesulfonic acid is sourced from PubChem (CID 87816354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).