(4-methoxy-4-oxobutyl)sulfamic acid

C5H11NO5S — CID 87376830

IUPAC(4-methoxy-4-oxobutyl)sulfamic acid
SMILESCOC(=O)CCCNS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-11-5(7)3-2-4-6-12(8,9)10/h6H,2-4H2,1H3,(H,8,9,10)
InChIKeyMNESNUVOINRIFG-UHFFFAOYSA-N
MW197.21 g/mol
LogP-0.67
Rot. Bonds5

About (4-methoxy-4-oxobutyl)sulfamic acid

(4-methoxy-4-oxobutyl)sulfamic acid (PubChem CID 87376830) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)sulfamic acid.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)sulfamic acid
PubChem CID87376830
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name(4-methoxy-4-oxobutyl)sulfamic acid
SMILESCOC(=O)CCCNS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-11-5(7)3-2-4-6-12(8,9)10/h6H,2-4H2,1H3,(H,8,9,10)
InChIKeyMNESNUVOINRIFG-UHFFFAOYSA-N
XLogP-0.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.67
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 (4-methoxy-4-oxobutyl)sulfamic acid?
The IUPAC name of (4-methoxy-4-oxobutyl)sulfamic acid (CID 87376830) is (4-methoxy-4-oxobutyl)sulfamic acid.
What is the SMILES notation for (4-methoxy-4-oxobutyl)sulfamic acid?
The canonical SMILES for (4-methoxy-4-oxobutyl)sulfamic acid is COC(=O)CCCNS(=O)(=O)O.
What is the InChIKey of (4-methoxy-4-oxobutyl)sulfamic acid?
The InChIKey is MNESNUVOINRIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-11-5(7)3-2-4-6-12(8,9)10/h6H,2-4H2,1H3,(H,8,9,10).
What are the key properties of (4-methoxy-4-oxobutyl)sulfamic acid?
(4-methoxy-4-oxobutyl)sulfamic acid has a molecular weight of 197.21 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl)sulfamic acid is sourced from PubChem (CID 87376830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).