1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol

C38H60O4S — CID 67772978

IUPAC1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCC)cc2)cc1
InChIInChI=1S/C38H60O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-33-42-36-29-25-34(26-30-36)23-24-35-27-31-37(32-28-35)43(40,41)38(39)22-20-6-4-2/h23-32,38-39H,3-22,33H2,1-2H3
InChIKeyQHWAUOPMWLIOPF-UHFFFAOYSA-N
MW612.96 g/mol
LogP11.17
Rot. Bonds26

About 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol

1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol (PubChem CID 67772978) has the molecular formula C38H60O4S and a molecular weight of 612.96 g/mol. Its IUPAC name is 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol.

Molecular Properties

Compound Name1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol
PubChem CID67772978
Molecular FormulaC38H60O4S
Molecular Weight612.96 g/mol
Exact Mass612.42
IUPAC Name1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCC)cc2)cc1
InChIInChI=1S/C38H60O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-33-42-36-29-25-34(26-30-36)23-24-35-27-31-37(32-28-35)43(40,41)38(39)22-20-6-4-2/h23-32,38-39H,3-22,33H2,1-2H3
InChIKeyQHWAUOPMWLIOPF-UHFFFAOYSA-N
XLogP11.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.96
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol
CID 67772116
1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
CID 67847320
1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
CID 67773449
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol
CID 89293910
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
4-(4-hexoxyphenyl)benzaldehyde;methanol;octan-2-ol
CID 145140760
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol?
The IUPAC name of 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol (CID 67772978) is 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol.
What is the SMILES notation for 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol?
The canonical SMILES for 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol is CCCCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol?
The InChIKey is QHWAUOPMWLIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-33-42-36-29-25-34(26-30-36)23-24-35-27-31-37(32-28-35)43(40,41)38(39)22-20-6-4-2/h23-32,38-39H,3-22,33H2,1-2H3.
What are the key properties of 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol?
1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol has a molecular weight of 612.96 g/mol, XLogP of 11.17, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol is sourced from PubChem (CID 67772978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).