4-(ethoxysulfonylcarbamoyloxy)butanoic acid

C7H13NO7S — CID 169311807

IUPAC4-(ethoxysulfonylcarbamoyloxy)butanoic acid
SMILESCCOS(=O)(=O)NC(=O)OCCCC(=O)O
InChIInChI=1S/C7H13NO7S/c1-2-15-16(12,13)8-7(11)14-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)
InChIKeyNGWZSLSCOBYTJJ-UHFFFAOYSA-N
MW255.25 g/mol
LogP-0.14
Rot. Bonds7

About 4-(ethoxysulfonylcarbamoyloxy)butanoic acid

4-(ethoxysulfonylcarbamoyloxy)butanoic acid (PubChem CID 169311807) has the molecular formula C7H13NO7S and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-(ethoxysulfonylcarbamoyloxy)butanoic acid.

Molecular Properties

Compound Name4-(ethoxysulfonylcarbamoyloxy)butanoic acid
PubChem CID169311807
Molecular FormulaC7H13NO7S
Molecular Weight255.25 g/mol
Exact Mass255.04
IUPAC Name4-(ethoxysulfonylcarbamoyloxy)butanoic acid
SMILESCCOS(=O)(=O)NC(=O)OCCCC(=O)O
InChIInChI=1S/C7H13NO7S/c1-2-15-16(12,13)8-7(11)14-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)
InChIKeyNGWZSLSCOBYTJJ-UHFFFAOYSA-N
XLogP-0.14
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
5-(ethoxycarbonylsulfamoylamino)hexanoic acid
CID 114463014
4-methylsulfonyloxybutanoic acid
CID 19373983
butyl N-chlorosulfonylcarbamate
CID 55279204
3-[ethoxycarbonylsulfamoyl(methyl)amino]propanoic acid
CID 114462274
butyl N-(phenylsulfamoyl)carbamate
CID 131732175
4-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoic acid
CID 175454355
12-heptoxycarbonyloxydodecanoic acid
CID 57225474
2-(ethoxycarbonylsulfamoylamino)butanedioic acid
CID 114462931
disodium;ethyl N-aminosulfamate;hydride
CID 174395269
4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid
CID 169311809
3-(octoxycarbonylamino)propanoic acid
CID 11096866

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxysulfonylcarbamoyloxy)butanoic acid?
The IUPAC name of 4-(ethoxysulfonylcarbamoyloxy)butanoic acid (CID 169311807) is 4-(ethoxysulfonylcarbamoyloxy)butanoic acid.
What is the SMILES notation for 4-(ethoxysulfonylcarbamoyloxy)butanoic acid?
The canonical SMILES for 4-(ethoxysulfonylcarbamoyloxy)butanoic acid is CCOS(=O)(=O)NC(=O)OCCCC(=O)O.
What is the InChIKey of 4-(ethoxysulfonylcarbamoyloxy)butanoic acid?
The InChIKey is NGWZSLSCOBYTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO7S/c1-2-15-16(12,13)8-7(11)14-5-3-4-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10).
What are the key properties of 4-(ethoxysulfonylcarbamoyloxy)butanoic acid?
4-(ethoxysulfonylcarbamoyloxy)butanoic acid has a molecular weight of 255.25 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxysulfonylcarbamoyloxy)butanoic acid is sourced from PubChem (CID 169311807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).