2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride

C14H21ClO4S — CID 65012961

IUPAC2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1cccc(OCC)c1)CS(=O)(=O)Cl
InChIInChI=1S/C14H21ClO4S/c1-3-6-12(11-20(15,16)17)10-19-14-8-5-7-13(9-14)18-4-2/h5,7-9,12H,3-4,6,10-11H2,1-2H3
InChIKeyXKUUOCUQXOWKQJ-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.45
Rot. Bonds9

About 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride

2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride (PubChem CID 65012961) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
PubChem CID65012961
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
SMILESCCCC(COc1cccc(OCC)c1)CS(=O)(=O)Cl
InChIInChI=1S/C14H21ClO4S/c1-3-6-12(11-20(15,16)17)10-19-14-8-5-7-13(9-14)18-4-2/h5,7-9,12H,3-4,6,10-11H2,1-2H3
InChIKeyXKUUOCUQXOWKQJ-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
CID 64999162
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013237
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 107661808
2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 116690829
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
1-bromo-3-(2-propylpentoxy)benzene
CID 67316784
2-[(3-methoxyphenoxy)methyl]pentan-1-ol
CID 117241933
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013232

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride?
The IUPAC name of 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride (CID 65012961) is 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride?
The canonical SMILES for 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride is CCCC(COc1cccc(OCC)c1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride?
The InChIKey is XKUUOCUQXOWKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-3-6-12(11-20(15,16)17)10-19-14-8-5-7-13(9-14)18-4-2/h5,7-9,12H,3-4,6,10-11H2,1-2H3.
What are the key properties of 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride?
2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride has a molecular weight of 320.84 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride is sourced from PubChem (CID 65012961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).