[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate

C18H20O5S — CID 37479296

IUPAC[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(CCC(C)=O)cc2)cc1C
InChIInChI=1S/C18H20O5S/c1-13-12-17(10-11-18(13)22-3)24(20,21)23-16-8-6-15(7-9-16)5-4-14(2)19/h6-12H,4-5H2,1-3H3
InChIKeyFRUUCRWWFHIVRV-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.29
Rot. Bonds7

About [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate

[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate (PubChem CID 37479296) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate
PubChem CID37479296
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(CCC(C)=O)cc2)cc1C
InChIInChI=1S/C18H20O5S/c1-13-12-17(10-11-18(13)22-3)24(20,21)23-16-8-6-15(7-9-16)5-4-14(2)19/h6-12H,4-5H2,1-3H3
InChIKeyFRUUCRWWFHIVRV-UHFFFAOYSA-N
XLogP3.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate 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

[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 52561338
[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate
CID 52567608
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617500
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 75112507
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
N-[2-(4-methoxy-3-methylphenyl)ethyl]-2-oxopropanamide
CID 115175869
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 2568679
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 30791844

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate?
The IUPAC name of [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate (CID 37479296) is [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate?
The canonical SMILES for [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(CCC(C)=O)cc2)cc1C.
What is the InChIKey of [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate?
The InChIKey is FRUUCRWWFHIVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-13-12-17(10-11-18(13)22-3)24(20,21)23-16-8-6-15(7-9-16)5-4-14(2)19/h6-12H,4-5H2,1-3H3.
What are the key properties of [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate?
[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate is sourced from PubChem (CID 37479296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).