benzenesulfonate;dimethyl(phenyl)sulfanium

C14H16O3S2 — CID 87671613

IUPACbenzenesulfonate;dimethyl(phenyl)sulfanium
SMILESC[S+](C)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C8H11S.C6H6O3S/c1-9(2)8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h3-7H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyJCVBBGMKTZAOEQ-UHFFFAOYSA-M
MW296.41 g/mol
LogP2.51
Rot. Bonds2

About benzenesulfonate;dimethyl(phenyl)sulfanium

benzenesulfonate;dimethyl(phenyl)sulfanium (PubChem CID 87671613) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is benzenesulfonate;dimethyl(phenyl)sulfanium.

Molecular Properties

Compound Namebenzenesulfonate;dimethyl(phenyl)sulfanium
PubChem CID87671613
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Namebenzenesulfonate;dimethyl(phenyl)sulfanium
SMILESC[S+](C)c1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C8H11S.C6H6O3S/c1-9(2)8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h3-7H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyJCVBBGMKTZAOEQ-UHFFFAOYSA-M
XLogP2.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.51
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'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;dimethyl(phenyl)sulfanium?
The IUPAC name of benzenesulfonate;dimethyl(phenyl)sulfanium (CID 87671613) is benzenesulfonate;dimethyl(phenyl)sulfanium.
What is the SMILES notation for benzenesulfonate;dimethyl(phenyl)sulfanium?
The canonical SMILES for benzenesulfonate;dimethyl(phenyl)sulfanium is C[S+](C)c1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;dimethyl(phenyl)sulfanium?
The InChIKey is JCVBBGMKTZAOEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11S.C6H6O3S/c1-9(2)8-6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h3-7H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;dimethyl(phenyl)sulfanium?
benzenesulfonate;dimethyl(phenyl)sulfanium has a molecular weight of 296.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;dimethyl(phenyl)sulfanium is sourced from PubChem (CID 87671613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).