1-chlorohexylsulfamic acid

C6H14ClNO3S — CID 57041474

IUPAC1-chlorohexylsulfamic acid
SMILESCCCCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C6H14ClNO3S/c1-2-3-4-5-6(7)8-12(9,10)11/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyXVWKIZPSRJMVMN-UHFFFAOYSA-N
MW215.70 g/mol
LogP1.52
Rot. Bonds6

About 1-chlorohexylsulfamic acid

1-chlorohexylsulfamic acid (PubChem CID 57041474) has the molecular formula C6H14ClNO3S and a molecular weight of 215.70 g/mol. Its IUPAC name is 1-chlorohexylsulfamic acid.

Molecular Properties

Compound Name1-chlorohexylsulfamic acid
PubChem CID57041474
Molecular FormulaC6H14ClNO3S
Molecular Weight215.70 g/mol
Exact Mass215.04
IUPAC Name1-chlorohexylsulfamic acid
SMILESCCCCCC(Cl)NS(=O)(=O)O
InChIInChI=1S/C6H14ClNO3S/c1-2-3-4-5-6(7)8-12(9,10)11/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyXVWKIZPSRJMVMN-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorohexylsulfamic acid?
The IUPAC name of 1-chlorohexylsulfamic acid (CID 57041474) is 1-chlorohexylsulfamic acid.
What is the SMILES notation for 1-chlorohexylsulfamic acid?
The canonical SMILES for 1-chlorohexylsulfamic acid is CCCCCC(Cl)NS(=O)(=O)O.
What is the InChIKey of 1-chlorohexylsulfamic acid?
The InChIKey is XVWKIZPSRJMVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO3S/c1-2-3-4-5-6(7)8-12(9,10)11/h6,8H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 1-chlorohexylsulfamic acid?
1-chlorohexylsulfamic acid has a molecular weight of 215.70 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexylsulfamic acid is sourced from PubChem (CID 57041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).