(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol

C24H32O7S2 — CID 11730760

IUPAC(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
SMILESCCOC(CC(O)C/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C24H32O7S2/c1-3-30-23(31-4-2)19-20(25)13-11-12-18-24(32(26,27)21-14-7-5-8-15-21)33(28,29)22-16-9-6-10-17-22/h5-12,14-17,20,23-25H,3-4,13,18-19H2,1-2H3/b12-11+
InChIKeyBFSAORMMZHBHIJ-VAWYXSNFSA-N
MW496.65 g/mol
LogP3.75
Rot. Bonds14

About (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol

(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol (PubChem CID 11730760) has the molecular formula C24H32O7S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol.

Molecular Properties

Compound Name(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
PubChem CID11730760
Molecular FormulaC24H32O7S2
Molecular Weight496.65 g/mol
Exact Mass496.16
IUPAC Name(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
SMILESCCOC(CC(O)C/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C24H32O7S2/c1-3-30-23(31-4-2)19-20(25)13-11-12-18-24(32(26,27)21-14-7-5-8-15-21)33(28,29)22-16-9-6-10-17-22/h5-12,14-17,20,23-25H,3-4,13,18-19H2,1-2H3/b12-11+
InChIKeyBFSAORMMZHBHIJ-VAWYXSNFSA-N
XLogP3.75
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
CID 101929828
(1s,2s)-3,3-Bis(phenylthio)-1-((4s,5s)-2,2,5-trimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 129852829
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol
CID 134929316
2-[(2R)-3,3-bis(benzenesulfonyl)-2-methylpropyl]-1,3-dioxane
CID 135019088
5,5-Bis(benzenesulfonyl)-1-ethoxypentan-2-ol
CID 13776913
1-[2-[1-(2-Hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol
CID 23389523
(11Z,14Z)-9-(benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol
CID 59084402
(2S)-2-[4-(benzenesulfonyl)butan-2-yloxy]oxane
CID 67895480
1-((113C)cyclohexatrienylsulfinyl)-4,4-diethoxybutan-2-ol
CID 68424579
9-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)-9-methylsulfanylheptadeca-11,14-dien-8-ol
CID 72511574
1-Ethoxy-4-(1-ethoxy-2-hydroxy-3-methoxypentoxy)-3-methoxy-1-phenylsulfanylpentan-2-ol
CID 89390664
(2S)-2-[4-(benzenesulfonyl)hept-6-en-2-yloxy]oxane
CID 139755195

Frequently Asked Questions

What is the IUPAC name of (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol?
The IUPAC name of (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol (CID 11730760) is (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol.
What is the SMILES notation for (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol?
The canonical SMILES for (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol is CCOC(CC(O)C/C=C/CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCC.
What is the InChIKey of (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol?
The InChIKey is BFSAORMMZHBHIJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H32O7S2/c1-3-30-23(31-4-2)19-20(25)13-11-12-18-24(32(26,27)21-14-7-5-8-15-21)33(28,29)22-16-9-6-10-17-22/h5-12,14-17,20,23-25H,3-4,13,18-19H2,1-2H3/b12-11+.
What are the key properties of (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol?
(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol has a molecular weight of 496.65 g/mol, XLogP of 3.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol is sourced from PubChem (CID 11730760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).