benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium

C25H52O3S2 — CID 159834645

IUPACbenzenesulfonate;ethane;methane;methyl(phenyl)sulfanium
SMILESC.C.CC.CC.CC.CC.CC.C[SH+]c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C7H8S.C6H6O3S.5C2H6.2CH4/c1-8-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;5*1-2;;/h2-6H,1H3;1-5H,(H,7,8,9);5*1-2H3;2*1H4
InChIKeyNNXDDUJGPCAPSP-UHFFFAOYSA-N
MW464.82 g/mol
LogP8.48
Rot. Bonds2

About benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium

benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium (PubChem CID 159834645) has the molecular formula C25H52O3S2 and a molecular weight of 464.82 g/mol. Its IUPAC name is benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium.

Molecular Properties

Compound Namebenzenesulfonate;ethane;methane;methyl(phenyl)sulfanium
PubChem CID159834645
Molecular FormulaC25H52O3S2
Molecular Weight464.82 g/mol
Exact Mass464.34
IUPAC Namebenzenesulfonate;ethane;methane;methyl(phenyl)sulfanium
SMILESC.C.CC.CC.CC.CC.CC.C[SH+]c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C7H8S.C6H6O3S.5C2H6.2CH4/c1-8-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;5*1-2;;/h2-6H,1H3;1-5H,(H,7,8,9);5*1-2H3;2*1H4
InChIKeyNNXDDUJGPCAPSP-UHFFFAOYSA-N
XLogP8.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium?
The IUPAC name of benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium (CID 159834645) is benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium.
What is the SMILES notation for benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium?
The canonical SMILES for benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium is C.C.CC.CC.CC.CC.CC.C[SH+]c1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium?
The InChIKey is NNXDDUJGPCAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.C6H6O3S.5C2H6.2CH4/c1-8-7-5-3-2-4-6-7;7-10(8,9)6-4-2-1-3-5-6;5*1-2;;/h2-6H,1H3;1-5H,(H,7,8,9);5*1-2H3;2*1H4.
What are the key properties of benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium?
benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium has a molecular weight of 464.82 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;ethane;methane;methyl(phenyl)sulfanium is sourced from PubChem (CID 159834645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).