ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate

C14H19ClO5S — CID 135339077

IUPACethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C)C(Cc1ccccc1)OS(=O)(=O)Cl
InChIInChI=1S/C14H19ClO5S/c1-4-19-13(16)14(2,3)12(20-21(15,17)18)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyYRJUOJOSTKSDBK-UHFFFAOYSA-N
MW334.82 g/mol
LogP2.69
Rot. Bonds7

About ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate

ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate (PubChem CID 135339077) has the molecular formula C14H19ClO5S and a molecular weight of 334.82 g/mol. Its IUPAC name is ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate
PubChem CID135339077
Molecular FormulaC14H19ClO5S
Molecular Weight334.82 g/mol
Exact Mass334.06
IUPAC Nameethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C)C(Cc1ccccc1)OS(=O)(=O)Cl
InChIInChI=1S/C14H19ClO5S/c1-4-19-13(16)14(2,3)12(20-21(15,17)18)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyYRJUOJOSTKSDBK-UHFFFAOYSA-N
XLogP2.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate 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

ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
CID 135339215
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
CID 102210905
3-benzyl-2,2-dimethyl-4-phenylbutanamide
CID 175211278
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate?
The IUPAC name of ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate (CID 135339077) is ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate?
The canonical SMILES for ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate is CCOC(=O)C(C)(C)C(Cc1ccccc1)OS(=O)(=O)Cl.
What is the InChIKey of ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate?
The InChIKey is YRJUOJOSTKSDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5S/c1-4-19-13(16)14(2,3)12(20-21(15,17)18)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3.
What are the key properties of ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate?
ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 334.82 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfonyloxy-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 135339077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).