2-acetamidoethyl methanesulfonate

C5H11NO4S — CID 87561700

IUPAC2-acetamidoethyl methanesulfonate
SMILESCC(=O)NCCOS(C)(=O)=O
InChIInChI=1S/C5H11NO4S/c1-5(7)6-3-4-10-11(2,8)9/h3-4H2,1-2H3,(H,6,7)
InChIKeyHSFGIRVEPZJYNO-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.90
Rot. Bonds4

About 2-acetamidoethyl methanesulfonate

2-acetamidoethyl methanesulfonate (PubChem CID 87561700) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 2-acetamidoethyl methanesulfonate.

Molecular Properties

Compound Name2-acetamidoethyl methanesulfonate
PubChem CID87561700
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name2-acetamidoethyl methanesulfonate
SMILESCC(=O)NCCOS(C)(=O)=O
InChIInChI=1S/C5H11NO4S/c1-5(7)6-3-4-10-11(2,8)9/h3-4H2,1-2H3,(H,6,7)
InChIKeyHSFGIRVEPZJYNO-UHFFFAOYSA-N
XLogP-0.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl methanesulfonate?
The IUPAC name of 2-acetamidoethyl methanesulfonate (CID 87561700) is 2-acetamidoethyl methanesulfonate.
What is the SMILES notation for 2-acetamidoethyl methanesulfonate?
The canonical SMILES for 2-acetamidoethyl methanesulfonate is CC(=O)NCCOS(C)(=O)=O.
What is the InChIKey of 2-acetamidoethyl methanesulfonate?
The InChIKey is HSFGIRVEPZJYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-5(7)6-3-4-10-11(2,8)9/h3-4H2,1-2H3,(H,6,7).
What are the key properties of 2-acetamidoethyl methanesulfonate?
2-acetamidoethyl methanesulfonate has a molecular weight of 181.21 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl methanesulfonate is sourced from PubChem (CID 87561700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).