2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate

C11H13ClO5S — CID 65375465

IUPAC2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
SMILESCOCCOC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H13ClO5S/c1-8-5-9(11(13)17-4-3-16-2)7-10(6-8)18(12,14)15/h5-7H,3-4H2,1-2H3
InChIKeyLVYNHXNXXZXQGA-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.73
Rot. Bonds5

About 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate

2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate (PubChem CID 65375465) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
PubChem CID65375465
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Name2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
SMILESCOCCOC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H13ClO5S/c1-8-5-9(11(13)17-4-3-16-2)7-10(6-8)18(12,14)15/h5-7H,3-4H2,1-2H3
InChIKeyLVYNHXNXXZXQGA-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
3-[cyclopropyl(2-methoxyethyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 65372530
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65374139
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
3-(ethylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 65368215
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
2-propoxyethyl 3-bromo-5-chlorosulfonylbenzoate
CID 65373572

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate?
The IUPAC name of 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate (CID 65375465) is 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate.
What is the SMILES notation for 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate?
The canonical SMILES for 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate is COCCOC(=O)c1cc(C)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate?
The InChIKey is LVYNHXNXXZXQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-8-5-9(11(13)17-4-3-16-2)7-10(6-8)18(12,14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate?
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate has a molecular weight of 292.74 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate is sourced from PubChem (CID 65375465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).