1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane

C12H24Cl2NO2S- — CID 23320298

IUPAC1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane
SMILESCCCCCC(Cl)N(C(Cl)CCCCC)S(=O)[O-]
InChIInChI=1S/C12H25Cl2NO2S/c1-3-5-7-9-11(13)15(18(16)17)12(14)10-8-6-4-2/h11-12H,3-10H2,1-2H3,(H,16,17)/p-1
InChIKeyCGGRIXKKASMOLG-UHFFFAOYSA-M
MW317.30 g/mol
LogP4.37
Rot. Bonds11

About 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane

1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane (PubChem CID 23320298) has the molecular formula C12H24Cl2NO2S- and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane.

Molecular Properties

Compound Name1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane
PubChem CID23320298
Molecular FormulaC12H24Cl2NO2S-
Molecular Weight317.30 g/mol
Exact Mass316.09
IUPAC Name1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane
SMILESCCCCCC(Cl)N(C(Cl)CCCCC)S(=O)[O-]
InChIInChI=1S/C12H25Cl2NO2S/c1-3-5-7-9-11(13)15(18(16)17)12(14)10-8-6-4-2/h11-12H,3-10H2,1-2H3,(H,16,17)/p-1
InChIKeyCGGRIXKKASMOLG-UHFFFAOYSA-M
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N,N-dimethylpentadecan-1-amine
CID 165176511
heptane-2-sulfinate
CID 57081380
1-chloropentyl sulfite
CID 174423721
1-chloro-N-ethyl-N-methylhexadecan-1-amine
CID 174395763
2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane
CID 90709848
lithium;octane;sulfite
CID 122668940
3-(butylamino)-1-chloropropane-1-sulfinate
CID 175248093
3-[pentan-3-yl(sulfinato)amino]pentane
CID 90702222
2-methylicosane-1-sulfinate
CID 130296320
17-chlorotritriacontane
CID 87852962
1,1-dichloroheptane
CID 13184
1-chlorohexyl(dimethyl)silane
CID 161487514

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane?
The IUPAC name of 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane (CID 23320298) is 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane.
What is the SMILES notation for 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane?
The canonical SMILES for 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane is CCCCCC(Cl)N(C(Cl)CCCCC)S(=O)[O-].
What is the InChIKey of 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane?
The InChIKey is CGGRIXKKASMOLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25Cl2NO2S/c1-3-5-7-9-11(13)15(18(16)17)12(14)10-8-6-4-2/h11-12H,3-10H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane?
1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane has a molecular weight of 317.30 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane is sourced from PubChem (CID 23320298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).