2-(3,4-dichlorophenoxy)ethyl methanesulfonate

C9H10Cl2O4S — CID 150853890

IUPAC2-(3,4-dichlorophenoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2O4S/c1-16(12,13)15-5-4-14-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2,1H3
InChIKeyKQPCXBZNMSVNHD-UHFFFAOYSA-N
MW285.15 g/mol
LogP2.35
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)ethyl methanesulfonate

2-(3,4-dichlorophenoxy)ethyl methanesulfonate (PubChem CID 150853890) has the molecular formula C9H10Cl2O4S and a molecular weight of 285.15 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)ethyl methanesulfonate
PubChem CID150853890
Molecular FormulaC9H10Cl2O4S
Molecular Weight285.15 g/mol
Exact Mass283.97
IUPAC Name2-(3,4-dichlorophenoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2O4S/c1-16(12,13)15-5-4-14-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2,1H3
InChIKeyKQPCXBZNMSVNHD-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)ethyl methanesulfonate?
The IUPAC name of 2-(3,4-dichlorophenoxy)ethyl methanesulfonate (CID 150853890) is 2-(3,4-dichlorophenoxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)ethyl methanesulfonate?
The canonical SMILES for 2-(3,4-dichlorophenoxy)ethyl methanesulfonate is CS(=O)(=O)OCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)ethyl methanesulfonate?
The InChIKey is KQPCXBZNMSVNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O4S/c1-16(12,13)15-5-4-14-7-2-3-8(10)9(11)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(3,4-dichlorophenoxy)ethyl methanesulfonate?
2-(3,4-dichlorophenoxy)ethyl methanesulfonate has a molecular weight of 285.15 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)ethyl methanesulfonate is sourced from PubChem (CID 150853890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).