6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol

C38H60O4S — CID 67772333

IUPAC6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(=Cc1ccccc1)c1ccc(S(=O)(=O)CCCCCCO)cc1
InChIInChI=1S/C38H60O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-32-42-38(34-35-25-20-19-21-26-35)36-27-29-37(30-28-36)43(40,41)33-24-18-16-22-31-39/h19-21,25-30,34,39H,2-18,22-24,31-33H2,1H3
InChIKeyKNXOMOZCNFAAGK-UHFFFAOYSA-N
MW612.96 g/mol
LogP10.79
Rot. Bonds27

About 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol

6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol (PubChem CID 67772333) has the molecular formula C38H60O4S and a molecular weight of 612.96 g/mol. Its IUPAC name is 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol.

Molecular Properties

Compound Name6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol
PubChem CID67772333
Molecular FormulaC38H60O4S
Molecular Weight612.96 g/mol
Exact Mass612.42
IUPAC Name6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(=Cc1ccccc1)c1ccc(S(=O)(=O)CCCCCCO)cc1
InChIInChI=1S/C38H60O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-32-42-38(34-35-25-20-19-21-26-35)36-27-29-37(30-28-36)43(40,41)33-24-18-16-22-31-39/h19-21,25-30,34,39H,2-18,22-24,31-33H2,1H3
InChIKeyKNXOMOZCNFAAGK-UHFFFAOYSA-N
XLogP10.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.96
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol?
The IUPAC name of 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol (CID 67772333) is 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol.
What is the SMILES notation for 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol?
The canonical SMILES for 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol is CCCCCCCCCCCCCCCCCCOC(=Cc1ccccc1)c1ccc(S(=O)(=O)CCCCCCO)cc1.
What is the InChIKey of 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol?
The InChIKey is KNXOMOZCNFAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-32-42-38(34-35-25-20-19-21-26-35)36-27-29-37(30-28-36)43(40,41)33-24-18-16-22-31-39/h19-21,25-30,34,39H,2-18,22-24,31-33H2,1H3.
What are the key properties of 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol?
6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol has a molecular weight of 612.96 g/mol, XLogP of 10.79, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-octadecoxy-2-phenylethenyl)phenyl]sulfonylhexan-1-ol is sourced from PubChem (CID 67772333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).