icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate

C52H88Cl2O6S2 — CID 141182853

IUPACicosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1-c1ccc(Cl)c(Cl)c1S(=O)(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H88Cl2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-59-61(55,56)50-42-38-37-41-47(50)48-43-44-49(53)51(54)52(48)62(57,58)60-46-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36,39-40,45-46H2,1-2H3
InChIKeyTVWBELSEUJDEFR-UHFFFAOYSA-N
MW944.31 g/mol
LogP18.15
Rot. Bonds43

About icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate

icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate (PubChem CID 141182853) has the molecular formula C52H88Cl2O6S2 and a molecular weight of 944.31 g/mol. Its IUPAC name is icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate.

Molecular Properties

Compound Nameicosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate
PubChem CID141182853
Molecular FormulaC52H88Cl2O6S2
Molecular Weight944.31 g/mol
Exact Mass942.54
IUPAC Nameicosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1-c1ccc(Cl)c(Cl)c1S(=O)(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H88Cl2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-59-61(55,56)50-42-38-37-41-47(50)48-43-44-49(53)51(54)52(48)62(57,58)60-46-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36,39-40,45-46H2,1-2H3
InChIKeyTVWBELSEUJDEFR-UHFFFAOYSA-N
XLogP18.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.31
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 173257865
CID 173257865
tetracosyl naphthalene-1-sulfonate
CID 158617627
dioctyl naphthalene-1,2-disulfonate
CID 154410963
CID 160937661
CID 160937661
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
heptyl 2-nitrobenzenesulfonate
CID 19702404
disodium;hexadecyl 2-sulfooxybenzenesulfonate;hydride
CID 175528122
CID 172858891
CID 172858891

Frequently Asked Questions

What is the IUPAC name of icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate?
The IUPAC name of icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate (CID 141182853) is icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate.
What is the SMILES notation for icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate?
The canonical SMILES for icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate is CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1-c1ccc(Cl)c(Cl)c1S(=O)(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate?
The InChIKey is TVWBELSEUJDEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88Cl2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-45-59-61(55,56)50-42-38-37-41-47(50)48-43-44-49(53)51(54)52(48)62(57,58)60-46-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-44H,3-36,39-40,45-46H2,1-2H3.
What are the key properties of icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate?
icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate has a molecular weight of 944.31 g/mol, XLogP of 18.15, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2,3-dichloro-6-(2-icosoxysulfonylphenyl)benzenesulfonate is sourced from PubChem (CID 141182853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).