2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

C12H17ClO7S — CID 103181618

IUPAC2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCOCCCOCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C12H17ClO7S/c1-9-11(21(13,15)16)8-10(20-9)12(14)19-7-6-18-5-3-4-17-2/h8H,3-7H2,1-2H3
InChIKeyHDEVLFPZNHLOOC-UHFFFAOYSA-N
MW340.78 g/mol
LogP1.73
Rot. Bonds9

About 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate

2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (PubChem CID 103181618) has the molecular formula C12H17ClO7S and a molecular weight of 340.78 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
PubChem CID103181618
Molecular FormulaC12H17ClO7S
Molecular Weight340.78 g/mol
Exact Mass340.04
IUPAC Name2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
SMILESCOCCCOCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C12H17ClO7S/c1-9-11(21(13,15)16)8-10(20-9)12(14)19-7-6-18-5-3-4-17-2/h8H,3-7H2,1-2H3
InChIKeyHDEVLFPZNHLOOC-UHFFFAOYSA-N
XLogP1.73
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropoxy)ethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 103181676
octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65375670
cyclohexylmethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374723
5-[3-methoxypropyl(methyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 65398763
5-(2-methoxyethylcarbamoyl)-2-methylfuran-3-sulfonyl chloride
CID 65368796
tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65398469
2-methoxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65381468
2-ethylhexyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65373732
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
oxan-4-yl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374325
2-methoxyethyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 112676797
3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
CID 65398099

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate (CID 103181618) is 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is COCCCOCCOC(=O)c1cc(S(=O)(=O)Cl)c(C)o1.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
The InChIKey is HDEVLFPZNHLOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO7S/c1-9-11(21(13,15)16)8-10(20-9)12(14)19-7-6-18-5-3-4-17-2/h8H,3-7H2,1-2H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate?
2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate has a molecular weight of 340.78 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 103181618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).