cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel

C18H28NiO4S — CID 57373064

IUPACcyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
SMILESC1CCCCCCC1.COC(=O)CCS(=O)(=O)c1ccccc1.[Ni]
InChIInChI=1S/C10H12O4S.C8H16.Ni/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9;1-2-4-6-8-7-5-3-1;/h2-6H,7-8H2,1H3;1-8H2;
InChIKeyCIVNQHDUKKHMTP-UHFFFAOYSA-N
MW399.18 g/mol
LogP4.14
Rot. Bonds4

About cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel

cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel (PubChem CID 57373064) has the molecular formula C18H28NiO4S and a molecular weight of 399.18 g/mol. Its IUPAC name is cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel.

Molecular Properties

Compound Namecyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
PubChem CID57373064
Molecular FormulaC18H28NiO4S
Molecular Weight399.18 g/mol
Exact Mass398.11
IUPAC Namecyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel
SMILESC1CCCCCCC1.COC(=O)CCS(=O)(=O)c1ccccc1.[Ni]
InChIInChI=1S/C10H12O4S.C8H16.Ni/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9;1-2-4-6-8-7-5-3-1;/h2-6H,7-8H2,1H3;1-8H2;
InChIKeyCIVNQHDUKKHMTP-UHFFFAOYSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
3-(benzenesulfonyl)-N-cyclohexylpropanamide
CID 6458857
methyl 2-(benzenesulfonylmethylsulfonyl)acetate
CID 15026753
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
CID 81085149
methyl 2-[[2-(benzenesulfonyl)acetyl]amino]acetate
CID 17257191
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate
CID 110661884
(E)-3-[2-(benzenesulfonyl)ethyl]pent-3-en-2-one
CID 10868785

Frequently Asked Questions

What is the IUPAC name of cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel?
The IUPAC name of cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel (CID 57373064) is cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel.
What is the SMILES notation for cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel?
The canonical SMILES for cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel is C1CCCCCCC1.COC(=O)CCS(=O)(=O)c1ccccc1.[Ni].
What is the InChIKey of cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel?
The InChIKey is CIVNQHDUKKHMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S.C8H16.Ni/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9;1-2-4-6-8-7-5-3-1;/h2-6H,7-8H2,1H3;1-8H2;.
What are the key properties of cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel?
cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel has a molecular weight of 399.18 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctane;methyl 3-(benzenesulfonyl)propanoate;nickel is sourced from PubChem (CID 57373064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).