1,3-dichloropentylsulfamic acid

C5H11Cl2NO3S — CID 57135874

IUPAC1,3-dichloropentylsulfamic acid
SMILESCCC(Cl)CC(Cl)NS(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO3S/c1-2-4(6)3-5(7)8-12(9,10)11/h4-5,8H,2-3H2,1H3,(H,9,10,11)
InChIKeyYHYLNXCEGJOKBR-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.35
Rot. Bonds5

About 1,3-dichloropentylsulfamic acid

1,3-dichloropentylsulfamic acid (PubChem CID 57135874) has the molecular formula C5H11Cl2NO3S and a molecular weight of 236.12 g/mol. Its IUPAC name is 1,3-dichloropentylsulfamic acid.

Molecular Properties

Compound Name1,3-dichloropentylsulfamic acid
PubChem CID57135874
Molecular FormulaC5H11Cl2NO3S
Molecular Weight236.12 g/mol
Exact Mass234.98
IUPAC Name1,3-dichloropentylsulfamic acid
SMILESCCC(Cl)CC(Cl)NS(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO3S/c1-2-4(6)3-5(7)8-12(9,10)11/h4-5,8H,2-3H2,1H3,(H,9,10,11)
InChIKeyYHYLNXCEGJOKBR-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.35
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 1,3-dichloropentylsulfamic acid?
The IUPAC name of 1,3-dichloropentylsulfamic acid (CID 57135874) is 1,3-dichloropentylsulfamic acid.
What is the SMILES notation for 1,3-dichloropentylsulfamic acid?
The canonical SMILES for 1,3-dichloropentylsulfamic acid is CCC(Cl)CC(Cl)NS(=O)(=O)O.
What is the InChIKey of 1,3-dichloropentylsulfamic acid?
The InChIKey is YHYLNXCEGJOKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO3S/c1-2-4(6)3-5(7)8-12(9,10)11/h4-5,8H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 1,3-dichloropentylsulfamic acid?
1,3-dichloropentylsulfamic acid has a molecular weight of 236.12 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropentylsulfamic acid is sourced from PubChem (CID 57135874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).