azane;butanoyloxymethanesulfonic acid

C5H13NO5S — CID 172852716

IUPACazane;butanoyloxymethanesulfonic acid
SMILESCCCC(=O)OCS(=O)(=O)O.N
InChIInChI=1S/C5H10O5S.H3N/c1-2-3-5(6)10-4-11(7,8)9;/h2-4H2,1H3,(H,7,8,9);1H3
InChIKeyYGZMIGNZCAUVKQ-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.34
Rot. Bonds4

About azane;butanoyloxymethanesulfonic acid

azane;butanoyloxymethanesulfonic acid (PubChem CID 172852716) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is azane;butanoyloxymethanesulfonic acid.

Molecular Properties

Compound Nameazane;butanoyloxymethanesulfonic acid
PubChem CID172852716
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Nameazane;butanoyloxymethanesulfonic acid
SMILESCCCC(=O)OCS(=O)(=O)O.N
InChIInChI=1S/C5H10O5S.H3N/c1-2-3-5(6)10-4-11(7,8)9;/h2-4H2,1H3,(H,7,8,9);1H3
InChIKeyYGZMIGNZCAUVKQ-UHFFFAOYSA-N
XLogP0.34
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propanoyloxymethanesulfonic acid
CID 151221600
potassium;hydride;propanoyloxymethanesulfonic acid
CID 174802933
magnesium;hydride;propanoyloxymethanesulfonic acid
CID 174802870
CID 172745867
CID 172745867
chloromethyl butanoate
CID 2725008
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
2-butanoyloxyethyl butanoate;methane
CID 161018761
2-methylidenehexanoyloxymethanesulfonic acid
CID 174638144
methane;propyl butanoate
CID 157187060
ethyl butanoate;ethyl propanoate
CID 159309203
butane-2,3-dione;ethyl butanoate
CID 158568600

Frequently Asked Questions

What is the IUPAC name of azane;butanoyloxymethanesulfonic acid?
The IUPAC name of azane;butanoyloxymethanesulfonic acid (CID 172852716) is azane;butanoyloxymethanesulfonic acid.
What is the SMILES notation for azane;butanoyloxymethanesulfonic acid?
The canonical SMILES for azane;butanoyloxymethanesulfonic acid is CCCC(=O)OCS(=O)(=O)O.N.
What is the InChIKey of azane;butanoyloxymethanesulfonic acid?
The InChIKey is YGZMIGNZCAUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S.H3N/c1-2-3-5(6)10-4-11(7,8)9;/h2-4H2,1H3,(H,7,8,9);1H3.
What are the key properties of azane;butanoyloxymethanesulfonic acid?
azane;butanoyloxymethanesulfonic acid has a molecular weight of 199.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;butanoyloxymethanesulfonic acid is sourced from PubChem (CID 172852716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).