1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene

C16H26O4S — CID 64642505

IUPAC1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene
SMILESCCOC(CCS(=O)(=O)c1ccc(C(C)C)cc1)OCC
InChIInChI=1S/C16H26O4S/c1-5-19-16(20-6-2)11-12-21(17,18)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyDEIGSILGCRJWIX-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.37
Rot. Bonds9

About 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene

1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene (PubChem CID 64642505) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene
PubChem CID64642505
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene
SMILESCCOC(CCS(=O)(=O)c1ccc(C(C)C)cc1)OCC
InChIInChI=1S/C16H26O4S/c1-5-19-16(20-6-2)11-12-21(17,18)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyDEIGSILGCRJWIX-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene 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

ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene
CID 64643692
N-ethyl-5-(4-propan-2-ylphenyl)sulfonylpentan-2-amine
CID 64640593
1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene
CID 64641264
4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
CID 64692191
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
2,2-diethoxyethylsulfonylbenzene
CID 11436831
2-[2-(4-propan-2-ylphenyl)sulfonylethyl]cyclopentan-1-one
CID 79576414
1-(2-bromo-4-methylpentan-3-yl)-4-propylsulfonylbenzene
CID 63205484
1-(4-bromobutan-2-yl)-4-propylsulfonylbenzene
CID 83927277
4-[(1S)-1-ethoxyethyl]benzenesulfonyl chloride
CID 124528667
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene (CID 64642505) is 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene is CCOC(CCS(=O)(=O)c1ccc(C(C)C)cc1)OCC.
What is the InChIKey of 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene?
The InChIKey is DEIGSILGCRJWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-5-19-16(20-6-2)11-12-21(17,18)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene?
1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene has a molecular weight of 314.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 64642505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).