chloromethyl(1-chloropentyl)sulfamic acid

C6H13Cl2NO3S — CID 57250537

IUPACchloromethyl(1-chloropentyl)sulfamic acid
SMILESCCCCC(Cl)N(CCl)S(=O)(=O)O
InChIInChI=1S/C6H13Cl2NO3S/c1-2-3-4-6(8)9(5-7)13(10,11)12/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyXQIBVGMCJKBSIW-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.04
Rot. Bonds6

About chloromethyl(1-chloropentyl)sulfamic acid

chloromethyl(1-chloropentyl)sulfamic acid (PubChem CID 57250537) has the molecular formula C6H13Cl2NO3S and a molecular weight of 250.15 g/mol. Its IUPAC name is chloromethyl(1-chloropentyl)sulfamic acid.

Molecular Properties

Compound Namechloromethyl(1-chloropentyl)sulfamic acid
PubChem CID57250537
Molecular FormulaC6H13Cl2NO3S
Molecular Weight250.15 g/mol
Exact Mass249.00
IUPAC Namechloromethyl(1-chloropentyl)sulfamic acid
SMILESCCCCC(Cl)N(CCl)S(=O)(=O)O
InChIInChI=1S/C6H13Cl2NO3S/c1-2-3-4-6(8)9(5-7)13(10,11)12/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyXQIBVGMCJKBSIW-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.04
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

nonane-5-sulfonic acid
CID 22325204
1-hydroxypentane-1-sulfonic acid
CID 3016389
dimethylsulfamic acid;heptadecane
CID 173271446
dodecane-5-sulfonic acid
CID 87491021
butyl(2-hydroxyethyl)sulfamic acid
CID 134897144
1-chloropentane;sulfurochloridic acid
CID 174930042
5,8-dichlorododecane-6,7-dione
CID 140986134
2-[octyl(sulfo)amino]acetic acid
CID 88730489
9,10-dichlorooctadecane-1-sulfonic acid
CID 20540418
sulfuric acid;tridecane
CID 91872702
ethanesulfonic acid;pentane
CID 174496196
1-chloroethyl(1-chloropropyl)sulfamic acid
CID 57052891

Frequently Asked Questions

What is the IUPAC name of chloromethyl(1-chloropentyl)sulfamic acid?
The IUPAC name of chloromethyl(1-chloropentyl)sulfamic acid (CID 57250537) is chloromethyl(1-chloropentyl)sulfamic acid.
What is the SMILES notation for chloromethyl(1-chloropentyl)sulfamic acid?
The canonical SMILES for chloromethyl(1-chloropentyl)sulfamic acid is CCCCC(Cl)N(CCl)S(=O)(=O)O.
What is the InChIKey of chloromethyl(1-chloropentyl)sulfamic acid?
The InChIKey is XQIBVGMCJKBSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl2NO3S/c1-2-3-4-6(8)9(5-7)13(10,11)12/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of chloromethyl(1-chloropentyl)sulfamic acid?
chloromethyl(1-chloropentyl)sulfamic acid has a molecular weight of 250.15 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl(1-chloropentyl)sulfamic acid is sourced from PubChem (CID 57250537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).