1-chloropentylsulfamic acid

C5H12ClNO3S — CID 57109893

IUPAC1-chloropentylsulfamic acid
SMILESCCCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C5H12ClNO3S/c1-2-3-4-5(6)7-11(8,9)10/h5,7H,2-4H2,1H3,(H,8,9,10)
InChIKeyJIYJECHTOOTDNQ-UHFFFAOYSA-N
MW201.67 g/mol
LogP1.13
Rot. Bonds5

About 1-chloropentylsulfamic acid

1-chloropentylsulfamic acid (PubChem CID 57109893) has the molecular formula C5H12ClNO3S and a molecular weight of 201.67 g/mol. Its IUPAC name is 1-chloropentylsulfamic acid.

Molecular Properties

Compound Name1-chloropentylsulfamic acid
PubChem CID57109893
Molecular FormulaC5H12ClNO3S
Molecular Weight201.67 g/mol
Exact Mass201.02
IUPAC Name1-chloropentylsulfamic acid
SMILESCCCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C5H12ClNO3S/c1-2-3-4-5(6)7-11(8,9)10/h5,7H,2-4H2,1H3,(H,8,9,10)
InChIKeyJIYJECHTOOTDNQ-UHFFFAOYSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.67
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloropentylsulfamic acid?
The IUPAC name of 1-chloropentylsulfamic acid (CID 57109893) is 1-chloropentylsulfamic acid.
What is the SMILES notation for 1-chloropentylsulfamic acid?
The canonical SMILES for 1-chloropentylsulfamic acid is CCCCC(Cl)NS(=O)(=O)O.
What is the InChIKey of 1-chloropentylsulfamic acid?
The InChIKey is JIYJECHTOOTDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO3S/c1-2-3-4-5(6)7-11(8,9)10/h5,7H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 1-chloropentylsulfamic acid?
1-chloropentylsulfamic acid has a molecular weight of 201.67 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentylsulfamic acid is sourced from PubChem (CID 57109893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).