2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium

C37H46O4S2 — CID 22257430

IUPAC2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].COc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17OS.C18H30O3S/c1-20-18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h2-15H,1H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1
InChIKeyGKGVQSXKNWJQJX-UHFFFAOYSA-M
MW618.91 g/mol
LogP9.84
Rot. Bonds16

About 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium

2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium (PubChem CID 22257430) has the molecular formula C37H46O4S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium
PubChem CID22257430
Molecular FormulaC37H46O4S2
Molecular Weight618.91 g/mol
Exact Mass618.28
IUPAC Name2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].COc1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17OS.C18H30O3S/c1-20-18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h2-15H,1H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1
InChIKeyGKGVQSXKNWJQJX-UHFFFAOYSA-M
XLogP9.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium?
The IUPAC name of 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium (CID 22257430) is 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium?
The canonical SMILES for 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].COc1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium?
The InChIKey is GKGVQSXKNWJQJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17OS.C18H30O3S/c1-20-18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h2-15H,1H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1.
What are the key properties of 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium?
2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium has a molecular weight of 618.91 g/mol, XLogP of 9.84, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 22257430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).