2,2-bis(benzenesulfonyl)ethylcyclooctane

C22H28O4S2 — CID 132937122

IUPAC2,2-bis(benzenesulfonyl)ethylcyclooctane
SMILESO=S(=O)(c1ccccc1)C(CC1CCCCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S2/c23-27(24,20-14-8-4-9-15-20)22(18-19-12-6-2-1-3-7-13-19)28(25,26)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22H,1-3,6-7,12-13,18H2
InChIKeyJYDKGICHAHPJEG-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.01
Rot. Bonds6

About 2,2-bis(benzenesulfonyl)ethylcyclooctane

2,2-bis(benzenesulfonyl)ethylcyclooctane (PubChem CID 132937122) has the molecular formula C22H28O4S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2,2-bis(benzenesulfonyl)ethylcyclooctane.

Molecular Properties

Compound Name2,2-bis(benzenesulfonyl)ethylcyclooctane
PubChem CID132937122
Molecular FormulaC22H28O4S2
Molecular Weight420.60 g/mol
Exact Mass420.14
IUPAC Name2,2-bis(benzenesulfonyl)ethylcyclooctane
SMILESO=S(=O)(c1ccccc1)C(CC1CCCCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H28O4S2/c23-27(24,20-14-8-4-9-15-20)22(18-19-12-6-2-1-3-7-13-19)28(25,26)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22H,1-3,6-7,12-13,18H2
InChIKeyJYDKGICHAHPJEG-UHFFFAOYSA-N
XLogP5.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
CID 13192838
(2-cyclopentyl-1-phenylethyl)benzene
CID 138978826
(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one
CID 51040360
N-[2-(benzenesulfonamido)-1,2-dicyclohexylethyl]benzenesulfonamide
CID 67266397
[1-(benzenesulfonyl)-2-(oxan-4-yl)ethyl]-trimethylgermane
CID 170783673
2-cycloheptyl-1-phenylethanamine
CID 21261900
methyl 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoate
CID 68717288
N-(2-amino-1-cyclohexylethyl)benzenesulfonamide
CID 61122381
(1-cyclohexyl-2-methylpropan-2-yl) benzenesulfonate
CID 174671554
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
N-[(1R)-1-cycloheptylethyl]benzenesulfonamide
CID 81393099
4-cyclohexyl-3-phenylbutanal;hydrate
CID 174480187

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(benzenesulfonyl)ethylcyclooctane?
The IUPAC name of 2,2-bis(benzenesulfonyl)ethylcyclooctane (CID 132937122) is 2,2-bis(benzenesulfonyl)ethylcyclooctane.
What is the SMILES notation for 2,2-bis(benzenesulfonyl)ethylcyclooctane?
The canonical SMILES for 2,2-bis(benzenesulfonyl)ethylcyclooctane is O=S(=O)(c1ccccc1)C(CC1CCCCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2,2-bis(benzenesulfonyl)ethylcyclooctane?
The InChIKey is JYDKGICHAHPJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S2/c23-27(24,20-14-8-4-9-15-20)22(18-19-12-6-2-1-3-7-13-19)28(25,26)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22H,1-3,6-7,12-13,18H2.
What are the key properties of 2,2-bis(benzenesulfonyl)ethylcyclooctane?
2,2-bis(benzenesulfonyl)ethylcyclooctane has a molecular weight of 420.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(benzenesulfonyl)ethylcyclooctane is sourced from PubChem (CID 132937122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).