2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate

C12H17ClO5S2 — CID 106450858

IUPAC2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
SMILESCC(C)COCCOC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C12H17ClO5S2/c1-9(2)8-17-5-6-18-11(14)7-10-3-4-12(19-10)20(13,15)16/h3-4,9H,5-8H2,1-2H3
InChIKeyNBWWFCLDVMZOLA-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.43
Rot. Bonds8

About 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate

2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate (PubChem CID 106450858) has the molecular formula C12H17ClO5S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
PubChem CID106450858
Molecular FormulaC12H17ClO5S2
Molecular Weight340.85 g/mol
Exact Mass340.02
IUPAC Name2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
SMILESCC(C)COCCOC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C12H17ClO5S2/c1-9(2)8-17-5-6-18-11(14)7-10-3-4-12(19-10)20(13,15)16/h3-4,9H,5-8H2,1-2H3
InChIKeyNBWWFCLDVMZOLA-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65375313
propyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65395765
cyclopropylmethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65396177
2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate
CID 106450848
2-(2-methylpropoxy)ethyl 2-(2-aminophenyl)acetate
CID 106448277
cyclobutyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65373367
methyl 2-[5-[[2-(2-methylpropoxy)ethylamino]methyl]thiophen-2-yl]acetate
CID 115904857
5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65396098
methyl 2-(5-sulfamoylthiophen-2-yl)acetate
CID 60753569
(2-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65397741
(3-ethylcyclohexyl) 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65375705
5-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 103540932

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate (CID 106450858) is 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate is CC(C)COCCOC(=O)Cc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate?
The InChIKey is NBWWFCLDVMZOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO5S2/c1-9(2)8-17-5-6-18-11(14)7-10-3-4-12(19-10)20(13,15)16/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate?
2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate has a molecular weight of 340.85 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 106450858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).