[dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate

C22H40O4S2 — CID 139974980

IUPAC[dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS(C1CCCCC1)(C1CCCCC1)C1CCCCC1=O
InChIInChI=1S/C22H40O4S2/c1-2-3-18-27(24,25)26-28(19-12-6-4-7-13-19,20-14-8-5-9-15-20)22-17-11-10-16-21(22)23/h19-20,22H,2-18H2,1H3
InChIKeyJQKWJUSWBLIYNV-UHFFFAOYSA-N
MW432.69 g/mol
LogP6.03
Rot. Bonds8

About [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate

[dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate (PubChem CID 139974980) has the molecular formula C22H40O4S2 and a molecular weight of 432.69 g/mol. Its IUPAC name is [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate.

Molecular Properties

Compound Name[dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate
PubChem CID139974980
Molecular FormulaC22H40O4S2
Molecular Weight432.69 g/mol
Exact Mass432.24
IUPAC Name[dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS(C1CCCCC1)(C1CCCCC1)C1CCCCC1=O
InChIInChI=1S/C22H40O4S2/c1-2-3-18-27(24,25)26-28(19-12-6-4-7-13-19,20-14-8-5-9-15-20)22-17-11-10-16-21(22)23/h19-20,22H,2-18H2,1H3
InChIKeyJQKWJUSWBLIYNV-UHFFFAOYSA-N
XLogP6.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-pentylsulfonylcyclohexan-1-one
CID 107764455
2-(3-butylsulfonylpropyl)cyclododecan-1-one
CID 20501205
2-methylsulfonylcycloheptan-1-one
CID 13128906
2-oxocycloheptane-1-sulfonamide
CID 13398983
2-oxocyclohexane-1-sulfonate
CID 74932974
(1S)-2-oxocyclohexane-1-sulfonamide
CID 93494017
heptylsulfonylcyclooctane
CID 134525047
undecylsulfonylcyclohexane
CID 151596280
2-(2-butylsulfonylethyl)cyclopentan-1-one
CID 79576845
2-nonylcyclododecan-1-one
CID 14296722
(2R)-2-propoxycyclohexan-1-one
CID 130629203
(2R)-2-pentylcyclohexan-1-one
CID 86310435

Frequently Asked Questions

What is the IUPAC name of [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate?
The IUPAC name of [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate (CID 139974980) is [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate.
What is the SMILES notation for [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate?
The canonical SMILES for [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate is CCCCS(=O)(=O)OS(C1CCCCC1)(C1CCCCC1)C1CCCCC1=O.
What is the InChIKey of [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate?
The InChIKey is JQKWJUSWBLIYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4S2/c1-2-3-18-27(24,25)26-28(19-12-6-4-7-13-19,20-14-8-5-9-15-20)22-17-11-10-16-21(22)23/h19-20,22H,2-18H2,1H3.
What are the key properties of [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate?
[dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate has a molecular weight of 432.69 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dicyclohexyl-(2-oxocyclohexyl)-λ4-sulfanyl] butane-1-sulfonate is sourced from PubChem (CID 139974980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).