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

C14H21ClO4S — CID 65013237

IUPAC2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCCOc1cccc(OCC(CS(=O)(=O)Cl)C(C)C)c1
InChIInChI=1S/C14H21ClO4S/c1-4-18-13-6-5-7-14(8-13)19-9-12(11(2)3)10-20(15,16)17/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyZWQIUVUKOGAJSX-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.30
Rot. Bonds8

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

2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (PubChem CID 65013237) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
PubChem CID65013237
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCCOc1cccc(OCC(CS(=O)(=O)Cl)C(C)C)c1
InChIInChI=1S/C14H21ClO4S/c1-4-18-13-6-5-7-14(8-13)19-9-12(11(2)3)10-20(15,16)17/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyZWQIUVUKOGAJSX-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013232
2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
CID 64999162
2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012961
3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65012527
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
CID 65013180
(2S)-1-(3-ethoxyphenoxy)propan-2-amine
CID 79002236
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012677
2-(3-chlorophenoxy)propane-1-sulfonyl chloride
CID 112639789
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (CID 65013237) is 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is CCOc1cccc(OCC(CS(=O)(=O)Cl)C(C)C)c1.
What is the InChIKey of 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The InChIKey is ZWQIUVUKOGAJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-4-18-13-6-5-7-14(8-13)19-9-12(11(2)3)10-20(15,16)17/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride has a molecular weight of 320.84 g/mol, XLogP of 3.30, 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]-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65013237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).