(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol

C14H19BrO3S — CID 102324017

IUPAC(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol
SMILESCCCCCC(O)/C(Br)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19BrO3S/c1-2-3-5-10-14(16)13(15)11-19(17,18)12-8-6-4-7-9-12/h4,6-9,11,14,16H,2-3,5,10H2,1H3/b13-11+
InChIKeyJPDFXQQGFBTDQR-ACCUITESSA-N
MW347.27 g/mol
LogP3.64
Rot. Bonds7

About (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol

(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol (PubChem CID 102324017) has the molecular formula C14H19BrO3S and a molecular weight of 347.27 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol
PubChem CID102324017
Molecular FormulaC14H19BrO3S
Molecular Weight347.27 g/mol
Exact Mass346.02
IUPAC Name(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol
SMILESCCCCCC(O)/C(Br)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H19BrO3S/c1-2-3-5-10-14(16)13(15)11-19(17,18)12-8-6-4-7-9-12/h4,6-9,11,14,16H,2-3,5,10H2,1H3/b13-11+
InChIKeyJPDFXQQGFBTDQR-ACCUITESSA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(benzenesulfonyl)-2-phenylundec-1-en-3-ol
CID 135077156
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine
CID 6383965
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
[(Z)-2-phenyltellanylhex-1-enyl]sulfonylbenzene
CID 11373724
benzenesulfonic acid;nonane
CID 158294552
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381
[(1E)-2-bromo-3-methylbuta-1,3-dienyl]sulfonylbenzene
CID 102324021
decan-5-yl benzenesulfonate
CID 174435902
ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
CID 10644349
(Z)-3-(benzenesulfonyl)-1-phenylundec-2-en-1-ol
CID 10643896
aniline;hexane-1,1-diol
CID 174683657

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol (CID 102324017) is (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol is CCCCCC(O)/C(Br)=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol?
The InChIKey is JPDFXQQGFBTDQR-ACCUITESSA-N. The full InChI is InChI=1S/C14H19BrO3S/c1-2-3-5-10-14(16)13(15)11-19(17,18)12-8-6-4-7-9-12/h4,6-9,11,14,16H,2-3,5,10H2,1H3/b13-11+.
What are the key properties of (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol?
(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol has a molecular weight of 347.27 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol is sourced from PubChem (CID 102324017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).