2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H29BO4S — CID 102584680

IUPAC2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCCC(C(=C)B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H29BO4S/c1-7-8-10-15-18(26(22,23)17-13-11-9-12-14-17)16(2)21-24-19(3,4)20(5,6)25-21/h7,9,11-14,18H,1-2,8,10,15H2,3-6H3
InChIKeyKLBOBCMBCMLQEY-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.37
Rot. Bonds8

About 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102584680) has the molecular formula C20H29BO4S and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102584680
Molecular FormulaC20H29BO4S
Molecular Weight376.33 g/mol
Exact Mass376.19
IUPAC Name2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCCCC(C(=C)B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H29BO4S/c1-7-8-10-15-18(26(22,23)17-13-11-9-12-14-17)16(2)21-24-19(3,4)20(5,6)25-21/h7,9,11-14,18H,1-2,8,10,15H2,3-6H3
InChIKeyKLBOBCMBCMLQEY-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 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

1-chlorohex-5-enylsulfonylbenzene
CID 14785129
2-(benzenesulfonyl)hept-6-enenitrile
CID 10243798
1-(benzenesulfonyl)hept-6-enylgermane
CID 175532573
2-(benzenesulfonyl)hexadeca-14,15-dienoic acid
CID 57372738
(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
CID 11210361
2-(benzenesulfonyl)-4-ethenoxybutanoic acid
CID 59550034
2-(benzenesulfonyl)hex-5-enenitrile
CID 10263483
sodium;benzenesulfonic acid;dodec-1-ene
CID 87233475
2-[2-(benzenesulfonyl)propyl]-1,3-dioxolane
CID 12842280
ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate
CID 10714057
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
CID 135060950

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102584680) is 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCCCC(C(=C)B1OC(C)(C)C(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KLBOBCMBCMLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BO4S/c1-7-8-10-15-18(26(22,23)17-13-11-9-12-14-17)16(2)21-24-19(3,4)20(5,6)25-21/h7,9,11-14,18H,1-2,8,10,15H2,3-6H3.
What are the key properties of 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 376.33 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)octa-1,7-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102584680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).