pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate

C44H70O8S — CID 22160920

IUPACpentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc(O)c(S(=O)(=O)c2cc(C(=O)OCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C44H70O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-51-43(47)37-29-31-39(45)41(35-37)53(49,50)42-36-38(30-32-40(42)46)44(48)52-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35-36,45-46H,3-28,33-34H2,1-2H3
InChIKeyZYJLTHZFEABUAB-UHFFFAOYSA-N
MW759.10 g/mol
LogP12.43
Rot. Bonds32

About pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate

pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate (PubChem CID 22160920) has the molecular formula C44H70O8S and a molecular weight of 759.10 g/mol. Its IUPAC name is pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate.

Molecular Properties

Compound Namepentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
PubChem CID22160920
Molecular FormulaC44H70O8S
Molecular Weight759.10 g/mol
Exact Mass758.48
IUPAC Namepentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc(O)c(S(=O)(=O)c2cc(C(=O)OCCCCCCCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C44H70O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-51-43(47)37-29-31-39(45)41(35-37)53(49,50)42-36-38(30-32-40(42)46)44(48)52-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35-36,45-46H,3-28,33-34H2,1-2H3
InChIKeyZYJLTHZFEABUAB-UHFFFAOYSA-N
XLogP12.43
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.10
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

decyl 3,4-dihydroxybenzoate
CID 10063047
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
ethyl 3-(5-ethoxycarbonyl-2-hydroxyphenyl)sulfonyl-4-hydroxybenzoate;hydrate
CID 70358894
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
CID 87698149
CID 87698149
decyl 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 86069336
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
magnesium bis(2,5-bis(pentoxycarbonyl)benzenesulfonate)
CID 87698532
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate?
The IUPAC name of pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate (CID 22160920) is pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate.
What is the SMILES notation for pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate?
The canonical SMILES for pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate is CCCCCCCCCCCCCCCOC(=O)c1ccc(O)c(S(=O)(=O)c2cc(C(=O)OCCCCCCCCCCCCCCC)ccc2O)c1.
What is the InChIKey of pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate?
The InChIKey is ZYJLTHZFEABUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-51-43(47)37-29-31-39(45)41(35-37)53(49,50)42-36-38(30-32-40(42)46)44(48)52-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35-36,45-46H,3-28,33-34H2,1-2H3.
What are the key properties of pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate?
pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate has a molecular weight of 759.10 g/mol, XLogP of 12.43, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-hydroxy-3-(2-hydroxy-5-pentadecoxycarbonylphenyl)sulfonylbenzoate is sourced from PubChem (CID 22160920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).