[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate

C44H58O10S3 — CID 54398091

IUPAC[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(OS(=O)(=O)CCCCCCCCCC)cc2-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIInChI=1S/C44H58O10S3/c1-3-5-7-9-11-13-15-17-31-55(47,48)53-39-27-29-43(41(33-39)35-19-23-37(45)24-20-35)57(51,52)44-30-28-40(34-42(44)36-21-25-38(46)26-22-36)54-56(49,50)32-18-16-14-12-10-8-6-4-2/h19-30,33-34,45-46H,3-18,31-32H2,1-2H3
InChIKeyVLLIMGFSDJXULZ-UHFFFAOYSA-N
MW843.14 g/mol
LogP10.96
Rot. Bonds26

About [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate

[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate (PubChem CID 54398091) has the molecular formula C44H58O10S3 and a molecular weight of 843.14 g/mol. Its IUPAC name is [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate.

Molecular Properties

Compound Name[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate
PubChem CID54398091
Molecular FormulaC44H58O10S3
Molecular Weight843.14 g/mol
Exact Mass842.32
IUPAC Name[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(OS(=O)(=O)CCCCCCCCCC)cc2-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIInChI=1S/C44H58O10S3/c1-3-5-7-9-11-13-15-17-31-55(47,48)53-39-27-29-43(41(33-39)35-19-23-37(45)24-20-35)57(51,52)44-30-28-40(34-42(44)36-21-25-38(46)26-22-36)54-56(49,50)32-18-16-14-12-10-8-6-4-2/h19-30,33-34,45-46H,3-18,31-32H2,1-2H3
InChIKeyVLLIMGFSDJXULZ-UHFFFAOYSA-N
XLogP10.96
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.14
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) decane-1-sulfonate
CID 87380183
(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
phenyl dodecane-1-sulfonate;titanium
CID 174899934
thiophen-3-yl pentane-1-sulfonate
CID 57118386
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
CID 10951922
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
hydroxymethyl heptane-1-sulfonate
CID 174685391
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386

Frequently Asked Questions

What is the IUPAC name of [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate?
The IUPAC name of [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate (CID 54398091) is [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate.
What is the SMILES notation for [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate?
The canonical SMILES for [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate is CCCCCCCCCCS(=O)(=O)Oc1ccc(S(=O)(=O)c2ccc(OS(=O)(=O)CCCCCCCCCC)cc2-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1.
What is the InChIKey of [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate?
The InChIKey is VLLIMGFSDJXULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O10S3/c1-3-5-7-9-11-13-15-17-31-55(47,48)53-39-27-29-43(41(33-39)35-19-23-37(45)24-20-35)57(51,52)44-30-28-40(34-42(44)36-21-25-38(46)26-22-36)54-56(49,50)32-18-16-14-12-10-8-6-4-2/h19-30,33-34,45-46H,3-18,31-32H2,1-2H3.
What are the key properties of [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate?
[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate has a molecular weight of 843.14 g/mol, XLogP of 10.96, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate is sourced from PubChem (CID 54398091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).