3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol

C25H32O4S — CID 57128743

IUPAC3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
SMILESO=S(c1ccccc1)C(C=Cc1ccccc1)C(O)CCCCOC1CCCCO1
InChIInChI=1S/C25H32O4S/c26-23(15-7-9-19-28-25-16-8-10-20-29-25)24(18-17-21-11-3-1-4-12-21)30(27)22-13-5-2-6-14-22/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2
InChIKeyKXCODGQWNSMMQY-UHFFFAOYSA-N
MW428.59 g/mol
LogP4.95
Rot. Bonds11

About 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol

3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol (PubChem CID 57128743) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol.

Molecular Properties

Compound Name3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
PubChem CID57128743
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
SMILESO=S(c1ccccc1)C(C=Cc1ccccc1)C(O)CCCCOC1CCCCO1
InChIInChI=1S/C25H32O4S/c26-23(15-7-9-19-28-25-16-8-10-20-29-25)24(18-17-21-11-3-1-4-12-21)30(27)22-13-5-2-6-14-22/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2
InChIKeyKXCODGQWNSMMQY-UHFFFAOYSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzenesulfonyl)-3-(4-fluorophenyl)oxan-2-ol
CID 175147357
(2R,4R,6R)-2-methoxy-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-4-ol
CID 11220252
2-[5-(4-Methylphenyl)sulfanyl-5-(4-methylphenyl)sulfinylpentoxy]oxane
CID 13734844
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
5-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
CID 15456613
(5S,6R,7Z,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
CID 13853652
(E,3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
CID 13853665
(Z,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 18607736
8-(Oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 53953395
(2R,3R,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxy-3-(3-methylphenyl)sulfonyloxan-3-ol
CID 54132219
(2S,3S,6R)-2-[hydroxy-(3-methylphenyl)sulfonylmethyl]-6-methoxyoxan-3-ol
CID 54216333
(3R,4S)-3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol
CID 56996319

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
The IUPAC name of 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol (CID 57128743) is 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol.
What is the SMILES notation for 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
The canonical SMILES for 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol is O=S(c1ccccc1)C(C=Cc1ccccc1)C(O)CCCCOC1CCCCO1.
What is the InChIKey of 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
The InChIKey is KXCODGQWNSMMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4S/c26-23(15-7-9-19-28-25-16-8-10-20-29-25)24(18-17-21-11-3-1-4-12-21)30(27)22-13-5-2-6-14-22/h1-6,11-14,17-18,23-26H,7-10,15-16,19-20H2.
What are the key properties of 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol?
3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol has a molecular weight of 428.59 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-8-(oxan-2-yloxy)-1-phenyloct-1-en-4-ol is sourced from PubChem (CID 57128743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).