pentan-3-ylsulfamic acid

C5H13NO3S — CID 21497856

IUPACpentan-3-ylsulfamic acid
SMILESCCC(CC)NS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-3-5(4-2)6-10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyGYSRGPMHOFDDMR-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.57
Rot. Bonds4

About pentan-3-ylsulfamic acid

pentan-3-ylsulfamic acid (PubChem CID 21497856) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is pentan-3-ylsulfamic acid.

Molecular Properties

Compound Namepentan-3-ylsulfamic acid
PubChem CID21497856
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Namepentan-3-ylsulfamic acid
SMILESCCC(CC)NS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-3-5(4-2)6-10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyGYSRGPMHOFDDMR-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butylsulfamic acid
CID 3628384
Isopropylsulfamic acid
CID 65283
Isopropylamine sulfate
CID 62170
Propylsulfamic acid
CID 14979915
N-amylsulfamic acid
CID 15894851
N-methyl-N'-isopropylsulfamide
CID 13269121
2-(Sulfinoamino)propane
CID 19096109
3-Methylpentan-2-ylsulfamic acid
CID 20542117
4-Methylpentan-2-ylsulfamic acid
CID 20542131
Butan-2-ylsulfamic acid
CID 20542153
N-(1-Methylpropyl)sulfamoyl chloride
CID 21491273
3-Methylbutan-2-ylsulfamic acid
CID 21497858

Frequently Asked Questions

What is the IUPAC name of pentan-3-ylsulfamic acid?
The IUPAC name of pentan-3-ylsulfamic acid (CID 21497856) is pentan-3-ylsulfamic acid.
What is the SMILES notation for pentan-3-ylsulfamic acid?
The canonical SMILES for pentan-3-ylsulfamic acid is CCC(CC)NS(=O)(=O)O.
What is the InChIKey of pentan-3-ylsulfamic acid?
The InChIKey is GYSRGPMHOFDDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-3-5(4-2)6-10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9).
What are the key properties of pentan-3-ylsulfamic acid?
pentan-3-ylsulfamic acid has a molecular weight of 167.23 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-ylsulfamic acid is sourced from PubChem (CID 21497856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).