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

C13H19ClO4S — CID 64999162

IUPAC2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCOc1cccc(OCC(CC)CS(=O)(=O)Cl)c1
InChIInChI=1S/C13H19ClO4S/c1-3-11(10-19(14,15)16)9-18-13-7-5-6-12(8-13)17-4-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyUJOPCTBAONBQNI-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.06
Rot. Bonds8

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

2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride (PubChem CID 64999162) has the molecular formula C13H19ClO4S and a molecular weight of 306.81 g/mol. Its IUPAC name is 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
PubChem CID64999162
Molecular FormulaC13H19ClO4S
Molecular Weight306.81 g/mol
Exact Mass306.07
IUPAC Name2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCOc1cccc(OCC(CC)CS(=O)(=O)Cl)c1
InChIInChI=1S/C13H19ClO4S/c1-3-11(10-19(14,15)16)9-18-13-7-5-6-12(8-13)17-4-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyUJOPCTBAONBQNI-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012961
2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013237
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-[(3-chlorophenoxy)methyl]butan-1-amine
CID 117241903
(2S)-1-(3-ethoxyphenoxy)propan-2-amine
CID 79002236
2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride
CID 64999201
2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013232
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
1-ethyl-3-(2-ethylheptoxy)benzene
CID 54140659
2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 107661808

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride?
The IUPAC name of 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride (CID 64999162) is 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride?
The canonical SMILES for 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride is CCOc1cccc(OCC(CC)CS(=O)(=O)Cl)c1.
What is the InChIKey of 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride?
The InChIKey is UJOPCTBAONBQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4S/c1-3-11(10-19(14,15)16)9-18-13-7-5-6-12(8-13)17-4-2/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride?
2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride has a molecular weight of 306.81 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 64999162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).