(6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one

C21H26O5S2 — CID 102416293

IUPAC(6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one
SMILESCCCC(=O)C[C@@H](CC)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26O5S2/c1-3-11-18(22)16-17(4-2)21(27(23,24)19-12-7-5-8-13-19)28(25,26)20-14-9-6-10-15-20/h5-10,12-15,17,21H,3-4,11,16H2,1-2H3/t17-/m1/s1
InChIKeyGWIYJBITGDNZNN-QGZVFWFLSA-N
MW422.57 g/mol
LogP4.05
Rot. Bonds10

About (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one

(6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one (PubChem CID 102416293) has the molecular formula C21H26O5S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one.

Molecular Properties

Compound Name(6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one
PubChem CID102416293
Molecular FormulaC21H26O5S2
Molecular Weight422.57 g/mol
Exact Mass422.12
IUPAC Name(6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one
SMILESCCCC(=O)C[C@@H](CC)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H26O5S2/c1-3-11-18(22)16-17(4-2)21(27(23,24)19-12-7-5-8-13-19)28(25,26)20-14-9-6-10-15-20/h5-10,12-15,17,21H,3-4,11,16H2,1-2H3/t17-/m1/s1
InChIKeyGWIYJBITGDNZNN-QGZVFWFLSA-N
XLogP4.05
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide
CID 12012269
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
2-oxopentyl(triphenyl)phosphanium
CID 20542903
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
1-(2-hydroxyphenyl)-2-methylheptan-4-one
CID 83930510
S-(benzenesulfonyl) butanethioate
CID 174640260
1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride
CID 157461410
1-methylsulfanylpropylsulfonylbenzene
CID 10680987
3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one
CID 6923032
2-methylpropanoyl 2-(benzenesulfonyl)butanoate
CID 174779709
(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
CID 101238373

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one?
The IUPAC name of (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one (CID 102416293) is (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one.
What is the SMILES notation for (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one?
The canonical SMILES for (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one is CCCC(=O)C[C@@H](CC)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one?
The InChIKey is GWIYJBITGDNZNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26O5S2/c1-3-11-18(22)16-17(4-2)21(27(23,24)19-12-7-5-8-13-19)28(25,26)20-14-9-6-10-15-20/h5-10,12-15,17,21H,3-4,11,16H2,1-2H3/t17-/m1/s1.
What are the key properties of (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one?
(6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one has a molecular weight of 422.57 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one is sourced from PubChem (CID 102416293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).