chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid

C7H15Cl2NO3S — CID 57314565

IUPACchloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid
SMILESCC(C)CC(C)(Cl)N(CCl)S(=O)(=O)O
InChIInChI=1S/C7H15Cl2NO3S/c1-6(2)4-7(3,9)10(5-8)14(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyZDMSIFYSRQTLHR-UHFFFAOYSA-N
MW264.17 g/mol
LogP2.29
Rot. Bonds5

About chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid

chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid (PubChem CID 57314565) has the molecular formula C7H15Cl2NO3S and a molecular weight of 264.17 g/mol. Its IUPAC name is chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid.

Molecular Properties

Compound Namechloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid
PubChem CID57314565
Molecular FormulaC7H15Cl2NO3S
Molecular Weight264.17 g/mol
Exact Mass263.01
IUPAC Namechloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid
SMILESCC(C)CC(C)(Cl)N(CCl)S(=O)(=O)O
InChIInChI=1S/C7H15Cl2NO3S/c1-6(2)4-7(3,9)10(5-8)14(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyZDMSIFYSRQTLHR-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid?
The IUPAC name of chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid (CID 57314565) is chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid.
What is the SMILES notation for chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid?
The canonical SMILES for chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid is CC(C)CC(C)(Cl)N(CCl)S(=O)(=O)O.
What is the InChIKey of chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid?
The InChIKey is ZDMSIFYSRQTLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2NO3S/c1-6(2)4-7(3,9)10(5-8)14(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid?
chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid has a molecular weight of 264.17 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid is sourced from PubChem (CID 57314565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).