(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol

C17H25BrO3S — CID 10739068

IUPAC(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol
SMILESCCCCCCC(O)/C=C(\CBr)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25BrO3S/c1-3-4-5-6-7-15(19)12-17(13-18)22(20,21)16-10-8-14(2)9-11-16/h8-12,15,19H,3-7,13H2,1-2H3/b17-12+
InChIKeyGEFIOUAYAVAJMR-SFQUDFHCSA-N
MW389.36 g/mol
LogP4.38
Rot. Bonds9

About (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol

(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol (PubChem CID 10739068) has the molecular formula C17H25BrO3S and a molecular weight of 389.36 g/mol. Its IUPAC name is (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol.

Molecular Properties

Compound Name(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol
PubChem CID10739068
Molecular FormulaC17H25BrO3S
Molecular Weight389.36 g/mol
Exact Mass388.07
IUPAC Name(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol
SMILESCCCCCCC(O)/C=C(\CBr)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25BrO3S/c1-3-4-5-6-7-15(19)12-17(13-18)22(20,21)16-10-8-14(2)9-11-16/h8-12,15,19H,3-7,13H2,1-2H3/b17-12+
InChIKeyGEFIOUAYAVAJMR-SFQUDFHCSA-N
XLogP4.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,6E,8E)-7-(4-methylphenyl)sulfonylundeca-6,8-dien-5-ol
CID 101397131
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
CID 173074049
CID 173074049
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 11023323
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
(Z)-3-(benzenesulfonyl)-1-phenylundec-2-en-1-ol
CID 10643896

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol?
The IUPAC name of (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol (CID 10739068) is (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol.
What is the SMILES notation for (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol?
The canonical SMILES for (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol is CCCCCCC(O)/C=C(\CBr)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol?
The InChIKey is GEFIOUAYAVAJMR-SFQUDFHCSA-N. The full InChI is InChI=1S/C17H25BrO3S/c1-3-4-5-6-7-15(19)12-17(13-18)22(20,21)16-10-8-14(2)9-11-16/h8-12,15,19H,3-7,13H2,1-2H3/b17-12+.
What are the key properties of (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol?
(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol has a molecular weight of 389.36 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol is sourced from PubChem (CID 10739068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).