2-methylpropanoylsulfamic acid

C4H9NO4S — CID 140983645

IUPAC2-methylpropanoylsulfamic acid
SMILESCC(C)C(=O)NS(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(2)4(6)5-10(7,8)9/h3H,1-2H3,(H,5,6)(H,7,8,9)
InChIKeyLHAGTSBQMSRYCY-UHFFFAOYSA-N
MW167.19 g/mol
LogP-0.44
Rot. Bonds2

About 2-methylpropanoylsulfamic acid

2-methylpropanoylsulfamic acid (PubChem CID 140983645) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 2-methylpropanoylsulfamic acid.

Molecular Properties

Compound Name2-methylpropanoylsulfamic acid
PubChem CID140983645
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name2-methylpropanoylsulfamic acid
SMILESCC(C)C(=O)NS(=O)(=O)O
InChIInChI=1S/C4H9NO4S/c1-3(2)4(6)5-10(7,8)9/h3H,1-2H3,(H,5,6)(H,7,8,9)
InChIKeyLHAGTSBQMSRYCY-UHFFFAOYSA-N
XLogP-0.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.44
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

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CID 21255966
CID 21255966
CID 57496265
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CID 57496266
CID 57496266
CID 57765510
CID 57765510
CID 57785566
CID 57785566
CID 57785751
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CID 58965846
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CID 88581071
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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoylsulfamic acid?
The IUPAC name of 2-methylpropanoylsulfamic acid (CID 140983645) is 2-methylpropanoylsulfamic acid.
What is the SMILES notation for 2-methylpropanoylsulfamic acid?
The canonical SMILES for 2-methylpropanoylsulfamic acid is CC(C)C(=O)NS(=O)(=O)O.
What is the InChIKey of 2-methylpropanoylsulfamic acid?
The InChIKey is LHAGTSBQMSRYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-3(2)4(6)5-10(7,8)9/h3H,1-2H3,(H,5,6)(H,7,8,9).
What are the key properties of 2-methylpropanoylsulfamic acid?
2-methylpropanoylsulfamic acid has a molecular weight of 167.19 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoylsulfamic acid is sourced from PubChem (CID 140983645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).