1-hexadecyl-4-(sulfosulfanylmethyl)benzene

C23H40O3S2 — CID 172754890

IUPAC1-hexadecyl-4-(sulfosulfanylmethyl)benzene
SMILESCCCCCCCCCCCCCCCCc1ccc(CSS(=O)(=O)O)cc1
InChIInChI=1S/C23H40O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27-28(24,25)26/h17-20H,2-16,21H2,1H3,(H,24,25,26)
InChIKeyWGQILOQUCHRKGC-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.75
Rot. Bonds18

About 1-hexadecyl-4-(sulfosulfanylmethyl)benzene

1-hexadecyl-4-(sulfosulfanylmethyl)benzene (PubChem CID 172754890) has the molecular formula C23H40O3S2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 1-hexadecyl-4-(sulfosulfanylmethyl)benzene.

Molecular Properties

Compound Name1-hexadecyl-4-(sulfosulfanylmethyl)benzene
PubChem CID172754890
Molecular FormulaC23H40O3S2
Molecular Weight428.70 g/mol
Exact Mass428.24
IUPAC Name1-hexadecyl-4-(sulfosulfanylmethyl)benzene
SMILESCCCCCCCCCCCCCCCCc1ccc(CSS(=O)(=O)O)cc1
InChIInChI=1S/C23H40O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27-28(24,25)26/h17-20H,2-16,21H2,1H3,(H,24,25,26)
InChIKeyWGQILOQUCHRKGC-UHFFFAOYSA-N
XLogP7.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152
sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene
CID 172754889
sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene
CID 172782654
(4-hexylphenyl)methanesulfonic acid
CID 87108805
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
(4-nonylphenyl) hydrogen sulfate
CID 18186063
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl)methyl thiohypochlorite
CID 22894472

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4-(sulfosulfanylmethyl)benzene?
The IUPAC name of 1-hexadecyl-4-(sulfosulfanylmethyl)benzene (CID 172754890) is 1-hexadecyl-4-(sulfosulfanylmethyl)benzene.
What is the SMILES notation for 1-hexadecyl-4-(sulfosulfanylmethyl)benzene?
The canonical SMILES for 1-hexadecyl-4-(sulfosulfanylmethyl)benzene is CCCCCCCCCCCCCCCCc1ccc(CSS(=O)(=O)O)cc1.
What is the InChIKey of 1-hexadecyl-4-(sulfosulfanylmethyl)benzene?
The InChIKey is WGQILOQUCHRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27-28(24,25)26/h17-20H,2-16,21H2,1H3,(H,24,25,26).
What are the key properties of 1-hexadecyl-4-(sulfosulfanylmethyl)benzene?
1-hexadecyl-4-(sulfosulfanylmethyl)benzene has a molecular weight of 428.70 g/mol, XLogP of 7.75, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-(sulfosulfanylmethyl)benzene is sourced from PubChem (CID 172754890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).