butan-2-yloxycarbonylsulfamic acid

C5H11NO5S — CID 21353330

IUPACbutan-2-yloxycarbonylsulfamic acid
SMILESCCC(C)OC(=O)NS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-3-4(2)11-5(7)6-12(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyRTGXOFYGDDGENP-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.31
Rot. Bonds3

About butan-2-yloxycarbonylsulfamic acid

butan-2-yloxycarbonylsulfamic acid (PubChem CID 21353330) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is butan-2-yloxycarbonylsulfamic acid.

Molecular Properties

Compound Namebutan-2-yloxycarbonylsulfamic acid
PubChem CID21353330
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Namebutan-2-yloxycarbonylsulfamic acid
SMILESCCC(C)OC(=O)NS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-3-4(2)11-5(7)6-12(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyRTGXOFYGDDGENP-UHFFFAOYSA-N
XLogP0.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.31
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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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxycarbonylsulfamic acid?
The IUPAC name of butan-2-yloxycarbonylsulfamic acid (CID 21353330) is butan-2-yloxycarbonylsulfamic acid.
What is the SMILES notation for butan-2-yloxycarbonylsulfamic acid?
The canonical SMILES for butan-2-yloxycarbonylsulfamic acid is CCC(C)OC(=O)NS(=O)(=O)O.
What is the InChIKey of butan-2-yloxycarbonylsulfamic acid?
The InChIKey is RTGXOFYGDDGENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-3-4(2)11-5(7)6-12(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10).
What are the key properties of butan-2-yloxycarbonylsulfamic acid?
butan-2-yloxycarbonylsulfamic acid has a molecular weight of 197.21 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxycarbonylsulfamic acid is sourced from PubChem (CID 21353330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).