2-iodyl-3,5-dioctadecylbenzenesulfonic acid

C42H77IO5S — CID 23357737

IUPAC2-iodyl-3,5-dioctadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H77IO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-40(42(43(44)45)41(38-39)49(46,47)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,46,47,48)
InChIKeyRBHCPQGQUUJYKF-UHFFFAOYSA-N
MW821.04 g/mol
LogP14.91
Rot. Bonds36

About 2-iodyl-3,5-dioctadecylbenzenesulfonic acid

2-iodyl-3,5-dioctadecylbenzenesulfonic acid (PubChem CID 23357737) has the molecular formula C42H77IO5S and a molecular weight of 821.04 g/mol. Its IUPAC name is 2-iodyl-3,5-dioctadecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-iodyl-3,5-dioctadecylbenzenesulfonic acid
PubChem CID23357737
Molecular FormulaC42H77IO5S
Molecular Weight821.04 g/mol
Exact Mass820.45
IUPAC Name2-iodyl-3,5-dioctadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H77IO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-40(42(43(44)45)41(38-39)49(46,47)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,46,47,48)
InChIKeyRBHCPQGQUUJYKF-UHFFFAOYSA-N
XLogP14.91
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 514.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-didodecyl-2-hydroxybenzenesulfonic acid
CID 20563301
sodium 2-decyl-4-octyl-6-sulfophenolate
CID 102086608
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
2-iodyl-3,5-dioctadecylbenzoic acid
CID 23357330
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043
5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
CID 141115359
2,4,6-triheptylphenol
CID 139692303
amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate
CID 174531184
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967

Frequently Asked Questions

What is the IUPAC name of 2-iodyl-3,5-dioctadecylbenzenesulfonic acid?
The IUPAC name of 2-iodyl-3,5-dioctadecylbenzenesulfonic acid (CID 23357737) is 2-iodyl-3,5-dioctadecylbenzenesulfonic acid.
What is the SMILES notation for 2-iodyl-3,5-dioctadecylbenzenesulfonic acid?
The canonical SMILES for 2-iodyl-3,5-dioctadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-iodyl-3,5-dioctadecylbenzenesulfonic acid?
The InChIKey is RBHCPQGQUUJYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77IO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-40(42(43(44)45)41(38-39)49(46,47)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H,46,47,48).
What are the key properties of 2-iodyl-3,5-dioctadecylbenzenesulfonic acid?
2-iodyl-3,5-dioctadecylbenzenesulfonic acid has a molecular weight of 821.04 g/mol, XLogP of 14.91, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-3,5-dioctadecylbenzenesulfonic acid is sourced from PubChem (CID 23357737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).