1-chloroethyl(1-chloropropyl)sulfamic acid

C5H11Cl2NO3S — CID 57052891

IUPAC1-chloroethyl(1-chloropropyl)sulfamic acid
SMILESCCC(Cl)N(C(C)Cl)S(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO3S/c1-3-5(7)8(4(2)6)12(9,10)11/h4-5H,3H2,1-2H3,(H,9,10,11)
InChIKeyPYXUJSMAUQTIIQ-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.65
Rot. Bonds4

About 1-chloroethyl(1-chloropropyl)sulfamic acid

1-chloroethyl(1-chloropropyl)sulfamic acid (PubChem CID 57052891) has the molecular formula C5H11Cl2NO3S and a molecular weight of 236.12 g/mol. Its IUPAC name is 1-chloroethyl(1-chloropropyl)sulfamic acid.

Molecular Properties

Compound Name1-chloroethyl(1-chloropropyl)sulfamic acid
PubChem CID57052891
Molecular FormulaC5H11Cl2NO3S
Molecular Weight236.12 g/mol
Exact Mass234.98
IUPAC Name1-chloroethyl(1-chloropropyl)sulfamic acid
SMILESCCC(Cl)N(C(C)Cl)S(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO3S/c1-3-5(7)8(4(2)6)12(9,10)11/h4-5H,3H2,1-2H3,(H,9,10,11)
InChIKeyPYXUJSMAUQTIIQ-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.65
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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Related Compounds

di(butan-2-yl)sulfamic acid
CID 156663387
pentan-3-yl(propan-2-yl)sulfamic acid
CID 156663474
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
carbonochloridoyl(propan-2-yl)sulfamic acid
CID 20542140
(2R)-butane-2-sulfonic acid
CID 46398806
chloromethyl(1-chloropentyl)sulfamic acid
CID 57250537
1-chloropropyl hydrogen sulfate
CID 21327629
bis(1,3-dihydroxypropan-2-yl)sulfamic acid
CID 20512880
butan-2-ol;sulfurothioic O-acid
CID 175241517
CID 87069248
CID 87069248
sulfuric acid;tetramethylphosphanium
CID 87132357
(1-chloro-2-fluorobutyl)sulfamic acid
CID 57180735

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl(1-chloropropyl)sulfamic acid?
The IUPAC name of 1-chloroethyl(1-chloropropyl)sulfamic acid (CID 57052891) is 1-chloroethyl(1-chloropropyl)sulfamic acid.
What is the SMILES notation for 1-chloroethyl(1-chloropropyl)sulfamic acid?
The canonical SMILES for 1-chloroethyl(1-chloropropyl)sulfamic acid is CCC(Cl)N(C(C)Cl)S(=O)(=O)O.
What is the InChIKey of 1-chloroethyl(1-chloropropyl)sulfamic acid?
The InChIKey is PYXUJSMAUQTIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO3S/c1-3-5(7)8(4(2)6)12(9,10)11/h4-5H,3H2,1-2H3,(H,9,10,11).
What are the key properties of 1-chloroethyl(1-chloropropyl)sulfamic acid?
1-chloroethyl(1-chloropropyl)sulfamic acid has a molecular weight of 236.12 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl(1-chloropropyl)sulfamic acid is sourced from PubChem (CID 57052891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).