1-(benzenesulfonyl)hept-6-en-3-ol

C13H18O3S — CID 164677064

IUPAC1-(benzenesulfonyl)hept-6-en-3-ol
SMILESC=CCCC(O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-2-3-7-12(14)10-11-17(15,16)13-8-5-4-6-9-13/h2,4-6,8-9,12,14H,1,3,7,10-11H2
InChIKeyAFZPPSFNGNDDRB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.18
Rot. Bonds7

About 1-(benzenesulfonyl)hept-6-en-3-ol

1-(benzenesulfonyl)hept-6-en-3-ol (PubChem CID 164677064) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)hept-6-en-3-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)hept-6-en-3-ol
PubChem CID164677064
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(benzenesulfonyl)hept-6-en-3-ol
SMILESC=CCCC(O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-2-3-7-12(14)10-11-17(15,16)13-8-5-4-6-9-13/h2,4-6,8-9,12,14H,1,3,7,10-11H2
InChIKeyAFZPPSFNGNDDRB-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-methylhex-5-enyl]sulfonylbenzene
CID 141118186
(2S)-1-phenylhex-5-en-2-ol
CID 102339258
6-(benzenesulfonyl)hexan-3-ol
CID 106808103
(3S,4S)-3-phenylocta-1,7-dien-4-ol
CID 101442843
2-(benzenesulfonyl)hex-5-enenitrile
CID 10263483
(2S,4R)-1-phenyloct-7-ene-2,4-diol
CID 102019922
(1R)-3-(benzenesulfonyl)-1-thiophen-2-ylpropan-1-ol
CID 94830635
(3R)-1-phenylmethoxyhept-6-en-3-ol
CID 59371366
1-phenylselanyloct-7-en-4-ol
CID 101105834
1-chlorohex-5-enylsulfonylbenzene
CID 14785129
1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
2-[2-(benzenesulfonyl)ethyl-prop-2-enylamino]ethanol
CID 111423426

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)hept-6-en-3-ol?
The IUPAC name of 1-(benzenesulfonyl)hept-6-en-3-ol (CID 164677064) is 1-(benzenesulfonyl)hept-6-en-3-ol.
What is the SMILES notation for 1-(benzenesulfonyl)hept-6-en-3-ol?
The canonical SMILES for 1-(benzenesulfonyl)hept-6-en-3-ol is C=CCCC(O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)hept-6-en-3-ol?
The InChIKey is AFZPPSFNGNDDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-3-7-12(14)10-11-17(15,16)13-8-5-4-6-9-13/h2,4-6,8-9,12,14H,1,3,7,10-11H2.
What are the key properties of 1-(benzenesulfonyl)hept-6-en-3-ol?
1-(benzenesulfonyl)hept-6-en-3-ol has a molecular weight of 254.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)hept-6-en-3-ol is sourced from PubChem (CID 164677064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).