methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate

C11H12Cl2O3S — CID 175102349

IUPACmethyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate
SMILESCOS(=O)(=O)CC1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H12Cl2O3S/c1-16-17(14,15)7-11(4-5-11)9-3-2-8(12)6-10(9)13/h2-3,6H,4-5,7H2,1H3
InChIKeyHRJBFKNHWJWVHC-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.00
Rot. Bonds4

About methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate

methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate (PubChem CID 175102349) has the molecular formula C11H12Cl2O3S and a molecular weight of 295.19 g/mol. Its IUPAC name is methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate
PubChem CID175102349
Molecular FormulaC11H12Cl2O3S
Molecular Weight295.19 g/mol
Exact Mass293.99
IUPAC Namemethyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate
SMILESCOS(=O)(=O)CC1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H12Cl2O3S/c1-16-17(14,15)7-11(4-5-11)9-3-2-8(12)6-10(9)13/h2-3,6H,4-5,7H2,1H3
InChIKeyHRJBFKNHWJWVHC-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.00
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

1-(2,4-dichlorophenyl)cyclopropane-1-sulfonyl chloride
CID 141284433
N-[[1-(2,4-dichlorophenyl)cyclopentyl]methyl]-2-methoxyethanamine
CID 62595688
methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
CID 3454678
1-[5-(2,4-dichlorophenyl)spiro[2.3]hexan-5-yl]-N-methylmethanamine
CID 65008881
[1-(2,4-dichlorophenyl)cyclopent-3-en-1-yl]methanamine
CID 65353243
N-[[1-(2,4-dichlorophenyl)cyclobutyl]methyl]-2-methylpropan-1-amine
CID 55195361
N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine
CID 63517640
1-(2,4-dichlorophenyl)-N-(2-methoxyethyl)cyclobutane-1-carboxamide
CID 110437487
[1-(2,4-dichlorophenyl)-3-propan-2-ylcyclobutyl]methanamine
CID 65017030
2-amino-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120987373
N-[[1-(2,4-dichlorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64997475
[1-(2,4-dichlorophenyl)-3-propylcyclobutyl]methanamine
CID 65013516

Frequently Asked Questions

What is the IUPAC name of methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate?
The IUPAC name of methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate (CID 175102349) is methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate.
What is the SMILES notation for methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate?
The canonical SMILES for methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate is COS(=O)(=O)CC1(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate?
The InChIKey is HRJBFKNHWJWVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3S/c1-16-17(14,15)7-11(4-5-11)9-3-2-8(12)6-10(9)13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate?
methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate has a molecular weight of 295.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-(2,4-dichlorophenyl)cyclopropyl]methanesulfonate is sourced from PubChem (CID 175102349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).