butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium

C18H36O4S2 — CID 18547577

IUPACbutane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](CC(=O)C1CCCCC1)C(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C14H27OS.C4H10O3S/c1-11(2)16(12(3)4)10-14(15)13-8-6-5-7-9-13;1-2-3-4-8(5,6)7/h11-13H,5-10H2,1-4H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyGXBMWANDEOGGCN-UHFFFAOYSA-M
MW380.62 g/mol
LogP3.90
Rot. Bonds8

About butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium

butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium (PubChem CID 18547577) has the molecular formula C18H36O4S2 and a molecular weight of 380.62 g/mol. Its IUPAC name is butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium.

Molecular Properties

Compound Namebutane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium
PubChem CID18547577
Molecular FormulaC18H36O4S2
Molecular Weight380.62 g/mol
Exact Mass380.21
IUPAC Namebutane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium
SMILESCC(C)[S+](CC(=O)C1CCCCC1)C(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C14H27OS.C4H10O3S/c1-11(2)16(12(3)4)10-14(15)13-8-6-5-7-9-13;1-2-3-4-8(5,6)7/h11-13H,5-10H2,1-4H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyGXBMWANDEOGGCN-UHFFFAOYSA-M
XLogP3.90
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 53.90
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'}

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Related Compounds

butane-1-sulfonate;2-oxopropyl-di(propan-2-yl)sulfanium
CID 18547703
(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18548001
lithium butane-1-sulfonate
CID 23684871
1-cycloheptylpentan-1-one
CID 65399298
1-cycloheptylbutan-1-one
CID 54353743
1-cyclohexyldecan-1-one
CID 63409715
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium
CID 18547456
butylsulfonyl-[cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methyl-λ4-sulfanyl]oxidanium
CID 90940779
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
butane-1-sulfonate;hydrogen sulfate;bis(trimethylazanium)
CID 141427409
butane-1-sulfonate;diethyl(2-oxoheptyl)sulfanium
CID 18547838
1-cyclobutyldodecan-1-one
CID 115811550

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium?
The IUPAC name of butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium (CID 18547577) is butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium.
What is the SMILES notation for butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium?
The canonical SMILES for butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium is CC(C)[S+](CC(=O)C1CCCCC1)C(C)C.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium?
The InChIKey is GXBMWANDEOGGCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27OS.C4H10O3S/c1-11(2)16(12(3)4)10-14(15)13-8-6-5-7-9-13;1-2-3-4-8(5,6)7/h11-13H,5-10H2,1-4H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium?
butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium has a molecular weight of 380.62 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium is sourced from PubChem (CID 18547577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).