2,7-bis(benzenesulfonyl)octane-4,5-diol

C20H26O6S2 — CID 86168417

IUPAC2,7-bis(benzenesulfonyl)octane-4,5-diol
SMILESCC(CC(O)C(O)CC(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O6S2/c1-15(27(23,24)17-9-5-3-6-10-17)13-19(21)20(22)14-16(2)28(25,26)18-11-7-4-8-12-18/h3-12,15-16,19-22H,13-14H2,1-2H3
InChIKeySCJSPKUKJCAMPD-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.21
Rot. Bonds9

About 2,7-bis(benzenesulfonyl)octane-4,5-diol

2,7-bis(benzenesulfonyl)octane-4,5-diol (PubChem CID 86168417) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2,7-bis(benzenesulfonyl)octane-4,5-diol.

Molecular Properties

Compound Name2,7-bis(benzenesulfonyl)octane-4,5-diol
PubChem CID86168417
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Name2,7-bis(benzenesulfonyl)octane-4,5-diol
SMILESCC(CC(O)C(O)CC(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O6S2/c1-15(27(23,24)17-9-5-3-6-10-17)13-19(21)20(22)14-16(2)28(25,26)18-11-7-4-8-12-18/h3-12,15-16,19-22H,13-14H2,1-2H3
InChIKeySCJSPKUKJCAMPD-UHFFFAOYSA-N
XLogP2.21
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
(2R,3S)-3-(benzenesulfonyl)-5-methylhexan-2-ol
CID 100987335
4-(benzenesulfonyl)-N-propylpentan-2-amine
CID 64704973
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
2-[2-(benzenesulfonyl)propyl]-1,3-dioxolane
CID 12842280
benzenesulfonyl(phenyl)methanol
CID 174895803
1-bromoethylsulfonylbenzene
CID 13411545
2-amino-1-(benzenesulfonyl)ethanol
CID 117037374
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(benzenesulfonyl)octane-4,5-diol?
The IUPAC name of 2,7-bis(benzenesulfonyl)octane-4,5-diol (CID 86168417) is 2,7-bis(benzenesulfonyl)octane-4,5-diol.
What is the SMILES notation for 2,7-bis(benzenesulfonyl)octane-4,5-diol?
The canonical SMILES for 2,7-bis(benzenesulfonyl)octane-4,5-diol is CC(CC(O)C(O)CC(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2,7-bis(benzenesulfonyl)octane-4,5-diol?
The InChIKey is SCJSPKUKJCAMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S2/c1-15(27(23,24)17-9-5-3-6-10-17)13-19(21)20(22)14-16(2)28(25,26)18-11-7-4-8-12-18/h3-12,15-16,19-22H,13-14H2,1-2H3.
What are the key properties of 2,7-bis(benzenesulfonyl)octane-4,5-diol?
2,7-bis(benzenesulfonyl)octane-4,5-diol has a molecular weight of 426.56 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(benzenesulfonyl)octane-4,5-diol is sourced from PubChem (CID 86168417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).