butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium

C19H37O4S2+ — CID 90940779

IUPACbutylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium
SMILESCCCCS(=O)(=O)[OH+]S(C)(CC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H36O4S2/c1-3-4-15-25(21,22)23-24(2,18-13-9-6-10-14-18)16-19(20)17-11-7-5-8-12-17/h17-18H,3-16H2,1-2H3/p+1
InChIKeyWJHWCKRUDCWXTK-UHFFFAOYSA-O
MW393.64 g/mol
LogP5.04
Rot. Bonds9

About butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium

butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium (PubChem CID 90940779) has the molecular formula C19H37O4S2+ and a molecular weight of 393.64 g/mol. Its IUPAC name is butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Namebutylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium
PubChem CID90940779
Molecular FormulaC19H37O4S2+
Molecular Weight393.64 g/mol
Exact Mass393.21
IUPAC Namebutylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium
SMILESCCCCS(=O)(=O)[OH+]S(C)(CC(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H36O4S2/c1-3-4-15-25(21,22)23-24(2,18-13-9-6-10-14-18)16-19(20)17-11-7-5-8-12-17/h17-18H,3-16H2,1-2H3/p+1
InChIKeyWJHWCKRUDCWXTK-UHFFFAOYSA-O
XLogP5.04
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 55.04
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 butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium?
The IUPAC name of butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium (CID 90940779) is butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium.
What is the SMILES notation for butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium?
The canonical SMILES for butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium is CCCCS(=O)(=O)[OH+]S(C)(CC(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium?
The InChIKey is WJHWCKRUDCWXTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36O4S2/c1-3-4-15-25(21,22)23-24(2,18-13-9-6-10-14-18)16-19(20)17-11-7-5-8-12-17/h17-18H,3-16H2,1-2H3/p+1.
What are the key properties of butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium?
butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium has a molecular weight of 393.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 90940779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).