(2-octadecylphenyl) iodomethanesulfonate

C25H43IO3S — CID 174582605

IUPAC(2-octadecylphenyl) iodomethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1OS(=O)(=O)CI
InChIInChI=1S/C25H43IO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25(24)29-30(27,28)23-26/h18-19,21-22H,2-17,20,23H2,1H3
InChIKeyMBQAFLUJIZAJPN-UHFFFAOYSA-N
MW550.59 g/mol
LogP8.59
Rot. Bonds20

About (2-octadecylphenyl) iodomethanesulfonate

(2-octadecylphenyl) iodomethanesulfonate (PubChem CID 174582605) has the molecular formula C25H43IO3S and a molecular weight of 550.59 g/mol. Its IUPAC name is (2-octadecylphenyl) iodomethanesulfonate.

Molecular Properties

Compound Name(2-octadecylphenyl) iodomethanesulfonate
PubChem CID174582605
Molecular FormulaC25H43IO3S
Molecular Weight550.59 g/mol
Exact Mass550.20
IUPAC Name(2-octadecylphenyl) iodomethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1OS(=O)(=O)CI
InChIInChI=1S/C25H43IO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25(24)29-30(27,28)23-26/h18-19,21-22H,2-17,20,23H2,1H3
InChIKeyMBQAFLUJIZAJPN-UHFFFAOYSA-N
XLogP8.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
(2-pentylphenyl) benzenesulfonate
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sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
1-methoxy-2-tetradecylbenzene
CID 69169530
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-decyl-2-ethoxybenzene
CID 175243335
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
1-heptyl-2-octadecoxybenzene
CID 139667653
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
(2-octylphenoxy)phosphane
CID 163637323
(2-nonylphenoxy)sulfamic acid
CID 138544155

Frequently Asked Questions

What is the IUPAC name of (2-octadecylphenyl) iodomethanesulfonate?
The IUPAC name of (2-octadecylphenyl) iodomethanesulfonate (CID 174582605) is (2-octadecylphenyl) iodomethanesulfonate.
What is the SMILES notation for (2-octadecylphenyl) iodomethanesulfonate?
The canonical SMILES for (2-octadecylphenyl) iodomethanesulfonate is CCCCCCCCCCCCCCCCCCc1ccccc1OS(=O)(=O)CI.
What is the InChIKey of (2-octadecylphenyl) iodomethanesulfonate?
The InChIKey is MBQAFLUJIZAJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43IO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25(24)29-30(27,28)23-26/h18-19,21-22H,2-17,20,23H2,1H3.
What are the key properties of (2-octadecylphenyl) iodomethanesulfonate?
(2-octadecylphenyl) iodomethanesulfonate has a molecular weight of 550.59 g/mol, XLogP of 8.59, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octadecylphenyl) iodomethanesulfonate is sourced from PubChem (CID 174582605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).