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

C44H72O4S — CID 67772116

IUPAC1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H72O4S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-39-48-42-35-31-40(32-36-42)29-30-41-33-37-43(38-34-41)49(46,47)44(45)28-26-24-22-20-12-10-8-6-4-2/h29-38,44-45H,3-28,39H2,1-2H3
InChIKeyKSWLCXRGIMMNER-UHFFFAOYSA-N
MW697.12 g/mol
LogP13.51
Rot. Bonds32

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

1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol (PubChem CID 67772116) has the molecular formula C44H72O4S and a molecular weight of 697.12 g/mol. Its IUPAC name is 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol.

Molecular Properties

Compound Name1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol
PubChem CID67772116
Molecular FormulaC44H72O4S
Molecular Weight697.12 g/mol
Exact Mass696.52
IUPAC Name1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H72O4S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-39-48-42-35-31-40(32-36-42)29-30-41-33-37-43(38-34-41)49(46,47)44(45)28-26-24-22-20-12-10-8-6-4-2/h29-38,44-45H,3-28,39H2,1-2H3
InChIKeyKSWLCXRGIMMNER-UHFFFAOYSA-N
XLogP13.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 513.51
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]sulfonylhexan-1-ol
CID 67772978
1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
CID 67773449
1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
CID 67847320
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]sulfonyldodecan-1-ol?
The IUPAC name of 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol (CID 67772116) is 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol.
What is the SMILES notation for 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol?
The canonical SMILES for 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol is CCCCCCCCCCCCCCCCCCOc1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol?
The InChIKey is KSWLCXRGIMMNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72O4S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-39-48-42-35-31-40(32-36-42)29-30-41-33-37-43(38-34-41)49(46,47)44(45)28-26-24-22-20-12-10-8-6-4-2/h29-38,44-45H,3-28,39H2,1-2H3.
What are the key properties of 1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol?
1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol has a molecular weight of 697.12 g/mol, XLogP of 13.51, 32 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]sulfonyldodecan-1-ol is sourced from PubChem (CID 67772116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).