1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid

C14H24ClF3O3S3 — CID 175770726

IUPAC1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid
SMILESClC1CCCCC1SSCC1CCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H23ClS2.CHF3O3S/c14-12-8-4-5-9-13(12)16-15-10-11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h11-13H,1-10H2;(H,5,6,7)
InChIKeyXLSKTGLXIPNSQM-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.89
Rot. Bonds4

About 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid

1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid (PubChem CID 175770726) has the molecular formula C14H24ClF3O3S3 and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid
PubChem CID175770726
Molecular FormulaC14H24ClF3O3S3
Molecular Weight428.99 g/mol
Exact Mass428.05
IUPAC Name1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid
SMILESClC1CCCCC1SSCC1CCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H23ClS2.CHF3O3S/c14-12-8-4-5-9-13(12)16-15-10-11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h11-13H,1-10H2;(H,5,6,7)
InChIKeyXLSKTGLXIPNSQM-UHFFFAOYSA-N
XLogP5.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-1-chloro-2-(trifluoromethylsulfanyl)cyclohexane
CID 11687189
(cyclopentyldisulfanyl)methylcyclopentane
CID 129169499
but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid
CID 142318314
carbanide;bis(cyclopentane);bis(trifluoromethanesulfonic acid);vanadium(2+)
CID 162298003
2-cyclobutyl-1,1-difluoroethanesulfonic acid
CID 23082483
cyclopentylmethanesulfonic acid;hydrochloride
CID 174643777
cyclohexylmethanol;sulfuric acid
CID 71362926
2,2-bis(trifluoromethylsulfonyl)ethylcyclohexane
CID 87174631
hafnium;trifluoromethanesulfonic acid;hydrate
CID 174756468
1,3-dicyclohexyl-2-methylsulfonylpropane-2-sulfonic acid
CID 139523819
S-(2-chlorocyclohexyl)sulfanyl morpholine-4-carbothioate
CID 88809068
trans-(1R,2R)-1-chloro-2-(trichloromethylsulfanyl)cyclohexane
CID 11587076

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid?
The IUPAC name of 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid (CID 175770726) is 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid?
The canonical SMILES for 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid is ClC1CCCCC1SSCC1CCCCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid?
The InChIKey is XLSKTGLXIPNSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClS2.CHF3O3S/c14-12-8-4-5-9-13(12)16-15-10-11-6-2-1-3-7-11;2-1(3,4)8(5,6)7/h11-13H,1-10H2;(H,5,6,7).
What are the key properties of 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid?
1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid has a molecular weight of 428.99 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid is sourced from PubChem (CID 175770726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).