dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

C18H26O4S2 — CID 22508376

IUPACdimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCC12CCC(C(S(=O)(=O)[O-])C1=O)C2(C)C.C[S+](C)c1ccccc1
InChIInChI=1S/C10H16O4S.C8H11S/c1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14;1-9(2)8-6-4-3-5-7-8/h6-7H,4-5H2,1-3H3,(H,12,13,14);3-7H,1-2H3/q;+1/p-1
InChIKeyIXRHVLNJMXYRPW-UHFFFAOYSA-M
MW370.54 g/mol
LogP2.85
Rot. Bonds2

About dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 22508376) has the molecular formula C18H26O4S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
PubChem CID22508376
Molecular FormulaC18H26O4S2
Molecular Weight370.54 g/mol
Exact Mass370.13
IUPAC Namedimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCC12CCC(C(S(=O)(=O)[O-])C1=O)C2(C)C.C[S+](C)c1ccccc1
InChIInChI=1S/C10H16O4S.C8H11S/c1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14;1-9(2)8-6-4-3-5-7-8/h6-7H,4-5H2,1-3H3,(H,12,13,14);3-7H,1-2H3/q;+1/p-1
InChIKeyIXRHVLNJMXYRPW-UHFFFAOYSA-M
XLogP2.85
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (CID 22508376) is dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is CC12CCC(C(S(=O)(=O)[O-])C1=O)C2(C)C.C[S+](C)c1ccccc1.
What is the InChIKey of dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is IXRHVLNJMXYRPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4S.C8H11S/c1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14;1-9(2)8-6-4-3-5-7-8/h6-7H,4-5H2,1-3H3,(H,12,13,14);3-7H,1-2H3/q;+1/p-1.
What are the key properties of dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 370.54 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 22508376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).