butan-2-one;sulfamic acid;hydrochloride

C4H12ClNO4S — CID 161477888

IUPACbutan-2-one;sulfamic acid;hydrochloride
SMILESCCC(C)=O.Cl.NS(=O)(=O)O
InChIInChI=1S/C4H8O.ClH.H3NO3S/c1-3-4(2)5;;1-5(2,3)4/h3H2,1-2H3;1H;(H3,1,2,3,4)
InChIKeyWDYOVZNHLGNAJN-UHFFFAOYSA-N
MW205.66 g/mol
LogP0.16
Rot. Bonds1

About butan-2-one;sulfamic acid;hydrochloride

butan-2-one;sulfamic acid;hydrochloride (PubChem CID 161477888) has the molecular formula C4H12ClNO4S and a molecular weight of 205.66 g/mol. Its IUPAC name is butan-2-one;sulfamic acid;hydrochloride.

Molecular Properties

Compound Namebutan-2-one;sulfamic acid;hydrochloride
PubChem CID161477888
Molecular FormulaC4H12ClNO4S
Molecular Weight205.66 g/mol
Exact Mass205.02
IUPAC Namebutan-2-one;sulfamic acid;hydrochloride
SMILESCCC(C)=O.Cl.NS(=O)(=O)O
InChIInChI=1S/C4H8O.ClH.H3NO3S/c1-3-4(2)5;;1-5(2,3)4/h3H2,1-2H3;1H;(H3,1,2,3,4)
InChIKeyWDYOVZNHLGNAJN-UHFFFAOYSA-N
XLogP0.16
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one;ethane;methanamine
CID 172563476
butan-2-one;ethanamine
CID 160998240
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;ethane;1-methylsulfonylethane;propane
CID 159716961
butan-2-one;methane;propan-2-one
CID 157260382
acetylene;butan-2-one
CID 145415849
butan-2-one;oxotin
CID 57474512
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231

Frequently Asked Questions

What is the IUPAC name of butan-2-one;sulfamic acid;hydrochloride?
The IUPAC name of butan-2-one;sulfamic acid;hydrochloride (CID 161477888) is butan-2-one;sulfamic acid;hydrochloride.
What is the SMILES notation for butan-2-one;sulfamic acid;hydrochloride?
The canonical SMILES for butan-2-one;sulfamic acid;hydrochloride is CCC(C)=O.Cl.NS(=O)(=O)O.
What is the InChIKey of butan-2-one;sulfamic acid;hydrochloride?
The InChIKey is WDYOVZNHLGNAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.ClH.H3NO3S/c1-3-4(2)5;;1-5(2,3)4/h3H2,1-2H3;1H;(H3,1,2,3,4).
What are the key properties of butan-2-one;sulfamic acid;hydrochloride?
butan-2-one;sulfamic acid;hydrochloride has a molecular weight of 205.66 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;sulfamic acid;hydrochloride is sourced from PubChem (CID 161477888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).