4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene

C14H19BrO3S — CID 23466497

IUPAC4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene
SMILESC=CCCCCCS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C14H19BrO3S/c1-3-4-5-6-7-10-19(16,17)14-11-12(15)8-9-13(14)18-2/h3,8-9,11H,1,4-7,10H2,2H3
InChIKeyINHUYPDFGBTZJN-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.98
Rot. Bonds8

About 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene

4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene (PubChem CID 23466497) has the molecular formula C14H19BrO3S and a molecular weight of 347.27 g/mol. Its IUPAC name is 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene
PubChem CID23466497
Molecular FormulaC14H19BrO3S
Molecular Weight347.27 g/mol
Exact Mass346.02
IUPAC Name4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene
SMILESC=CCCCCCS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C14H19BrO3S/c1-3-4-5-6-7-10-19(16,17)14-11-12(15)8-9-13(14)18-2/h3,8-9,11H,1,4-7,10H2,2H3
InChIKeyINHUYPDFGBTZJN-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hept-6-enylsulfonyl-2-methoxybenzoic acid
CID 107007603
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene
CID 79112669
5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61059880
1,4-ditert-butyl-2-undec-10-enylsulfonylbenzene
CID 23466828
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754627
5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
CID 107007621
5-bromo-N-cyclohexyl-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 23968657
1-(4-bromo-2-methoxyphenyl)oct-7-enylhydrazine
CID 107012919
5-bromo-2-methoxy-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
CID 8823907
(5-bromo-2-methoxyphenyl)-imino-oxo-propan-2-yl-λ6-sulfane
CID 131493144

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene?
The IUPAC name of 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene (CID 23466497) is 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene is C=CCCCCCS(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene?
The InChIKey is INHUYPDFGBTZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3S/c1-3-4-5-6-7-10-19(16,17)14-11-12(15)8-9-13(14)18-2/h3,8-9,11H,1,4-7,10H2,2H3.
What are the key properties of 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene?
4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene has a molecular weight of 347.27 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene is sourced from PubChem (CID 23466497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).