4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid

C44H50O11S — CID 175126458

IUPAC4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cc(OCCCCCCCCOS(=O)(=O)c4ccc(C)cc4)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C44H50O11S/c1-3-42(45)53-30-12-9-8-11-28-51-36-20-18-35(19-21-36)44(48)55-37-22-16-34(17-23-37)41-32-38(24-27-40(41)43(46)47)52-29-10-6-4-5-7-13-31-54-56(49,50)39-25-14-33(2)15-26-39/h3,14-27,32H,1,4-13,28-31H2,2H3,(H,46,47)
InChIKeyXIOHHBMKVNSSJE-UHFFFAOYSA-N
MW786.94 g/mol
LogP9.37
Rot. Bonds25

About 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid

4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid (PubChem CID 175126458) has the molecular formula C44H50O11S and a molecular weight of 786.94 g/mol. Its IUPAC name is 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
PubChem CID175126458
Molecular FormulaC44H50O11S
Molecular Weight786.94 g/mol
Exact Mass786.31
IUPAC Name4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cc(OCCCCCCCCOS(=O)(=O)c4ccc(C)cc4)ccc3C(=O)O)cc2)cc1
InChIInChI=1S/C44H50O11S/c1-3-42(45)53-30-12-9-8-11-28-51-36-20-18-35(19-21-36)44(48)55-37-22-16-34(17-23-37)41-32-38(24-27-40(41)43(46)47)52-29-10-6-4-5-7-13-31-54-56(49,50)39-25-14-33(2)15-26-39/h3,14-27,32H,1,4-13,28-31H2,2H3,(H,46,47)
InChIKeyXIOHHBMKVNSSJE-UHFFFAOYSA-N
XLogP9.37
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid with MolForge

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Related Compounds

4-(5-prop-2-enoyloxypentoxy)-2-[4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]benzoic acid
CID 175090806
2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid
CID 175121363
2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
CID 175449935
2-[4-[2-methoxycarbonyl-5-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 175736508

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid?
The IUPAC name of 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid (CID 175126458) is 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid.
What is the SMILES notation for 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid?
The canonical SMILES for 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cc(OCCCCCCCCOS(=O)(=O)c4ccc(C)cc4)ccc3C(=O)O)cc2)cc1.
What is the InChIKey of 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid?
The InChIKey is XIOHHBMKVNSSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50O11S/c1-3-42(45)53-30-12-9-8-11-28-51-36-20-18-35(19-21-36)44(48)55-37-22-16-34(17-23-37)41-32-38(24-27-40(41)43(46)47)52-29-10-6-4-5-7-13-31-54-56(49,50)39-25-14-33(2)15-26-39/h3,14-27,32H,1,4-13,28-31H2,2H3,(H,46,47).
What are the key properties of 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid?
4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid has a molecular weight of 786.94 g/mol, XLogP of 9.37, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid is sourced from PubChem (CID 175126458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).