cyclohexyl 2,5-dichlorobenzenesulfonate

C12H14Cl2O3S — CID 87077276

IUPACcyclohexyl 2,5-dichlorobenzenesulfonate
SMILESO=S(=O)(OC1CCCCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O3S/c13-9-6-7-11(14)12(8-9)18(15,16)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2
InChIKeyDROGWSKOBOUKEV-UHFFFAOYSA-N
MW309.21 g/mol
LogP4.03
Rot. Bonds3

About cyclohexyl 2,5-dichlorobenzenesulfonate

cyclohexyl 2,5-dichlorobenzenesulfonate (PubChem CID 87077276) has the molecular formula C12H14Cl2O3S and a molecular weight of 309.21 g/mol. Its IUPAC name is cyclohexyl 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Namecyclohexyl 2,5-dichlorobenzenesulfonate
PubChem CID87077276
Molecular FormulaC12H14Cl2O3S
Molecular Weight309.21 g/mol
Exact Mass308.00
IUPAC Namecyclohexyl 2,5-dichlorobenzenesulfonate
SMILESO=S(=O)(OC1CCCCC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O3S/c13-9-6-7-11(14)12(8-9)18(15,16)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2
InChIKeyDROGWSKOBOUKEV-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-cycloheptyloxybenzenesulfonyl chloride
CID 82925914
2-(2,5-dichlorophenyl)sulfonylcyclooctan-1-amine
CID 64638826
cyclohexyl 2,4-dimethylbenzenesulfonate
CID 139894293
2-(2,5-dichlorophenyl)sulfonylcyclopentan-1-one
CID 64641762
2-cyclohexyl-2-(2,5-dichlorophenyl)sulfonylacetonitrile
CID 82933690
propan-2-yl 2,5-dichlorobenzenesulfonate
CID 87077321
[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate
CID 131857575
2,5-dichloro-N-[(1S,2R)-2-hydroxycyclohexyl]-N-methylbenzenesulfonamide
CID 98557309
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate
CID 174506930
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 121018010
CID 87064436
CID 87064436

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,5-dichlorobenzenesulfonate?
The IUPAC name of cyclohexyl 2,5-dichlorobenzenesulfonate (CID 87077276) is cyclohexyl 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for cyclohexyl 2,5-dichlorobenzenesulfonate?
The canonical SMILES for cyclohexyl 2,5-dichlorobenzenesulfonate is O=S(=O)(OC1CCCCC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of cyclohexyl 2,5-dichlorobenzenesulfonate?
The InChIKey is DROGWSKOBOUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3S/c13-9-6-7-11(14)12(8-9)18(15,16)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2.
What are the key properties of cyclohexyl 2,5-dichlorobenzenesulfonate?
cyclohexyl 2,5-dichlorobenzenesulfonate has a molecular weight of 309.21 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 87077276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).