(1-chloro-2-fluorobutyl)sulfamic acid

C4H9ClFNO3S — CID 57180735

IUPAC(1-chloro-2-fluorobutyl)sulfamic acid
SMILESCCC(F)C(Cl)NS(=O)(=O)O
InChIInChI=1S/C4H9ClFNO3S/c1-2-3(6)4(5)7-11(8,9)10/h3-4,7H,2H2,1H3,(H,8,9,10)
InChIKeyULBBVFWDQKEKCE-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.69
Rot. Bonds4

About (1-chloro-2-fluorobutyl)sulfamic acid

(1-chloro-2-fluorobutyl)sulfamic acid (PubChem CID 57180735) has the molecular formula C4H9ClFNO3S and a molecular weight of 205.64 g/mol. Its IUPAC name is (1-chloro-2-fluorobutyl)sulfamic acid.

Molecular Properties

Compound Name(1-chloro-2-fluorobutyl)sulfamic acid
PubChem CID57180735
Molecular FormulaC4H9ClFNO3S
Molecular Weight205.64 g/mol
Exact Mass205.00
IUPAC Name(1-chloro-2-fluorobutyl)sulfamic acid
SMILESCCC(F)C(Cl)NS(=O)(=O)O
InChIInChI=1S/C4H9ClFNO3S/c1-2-3(6)4(5)7-11(8,9)10/h3-4,7H,2H2,1H3,(H,8,9,10)
InChIKeyULBBVFWDQKEKCE-UHFFFAOYSA-N
XLogP0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.69
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'}

Analyze (1-chloro-2-fluorobutyl)sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-fluorobutyl)sulfamic acid?
The IUPAC name of (1-chloro-2-fluorobutyl)sulfamic acid (CID 57180735) is (1-chloro-2-fluorobutyl)sulfamic acid.
What is the SMILES notation for (1-chloro-2-fluorobutyl)sulfamic acid?
The canonical SMILES for (1-chloro-2-fluorobutyl)sulfamic acid is CCC(F)C(Cl)NS(=O)(=O)O.
What is the InChIKey of (1-chloro-2-fluorobutyl)sulfamic acid?
The InChIKey is ULBBVFWDQKEKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClFNO3S/c1-2-3(6)4(5)7-11(8,9)10/h3-4,7H,2H2,1H3,(H,8,9,10).
What are the key properties of (1-chloro-2-fluorobutyl)sulfamic acid?
(1-chloro-2-fluorobutyl)sulfamic acid has a molecular weight of 205.64 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-fluorobutyl)sulfamic acid is sourced from PubChem (CID 57180735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).