benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one

C28H46O12S2-2 — CID 162055204

IUPACbenzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one
SMILESCC.CC.CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].O=C1OC2CC3CC(C2)CC1C3.c1ccccc1
InChIInChI=1S/C10H14O2.C6H6.2C4H8O5S.2C2H6/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10;1-2-4-6-5-3-1;2*1-2-9-4(5)3-10(6,7)8;2*1-2/h6-9H,1-5H2;1-6H;2*2-3H2,1H3,(H,6,7,8);2*1-2H3/p-2
InChIKeyYZBTXIZWWACVIY-UHFFFAOYSA-L
MW638.80 g/mol
LogP3.67
Rot. Bonds6

About benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one

benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one (PubChem CID 162055204) has the molecular formula C28H46O12S2-2 and a molecular weight of 638.80 g/mol. Its IUPAC name is benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one.

Molecular Properties

Compound Namebenzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one
PubChem CID162055204
Molecular FormulaC28H46O12S2-2
Molecular Weight638.80 g/mol
Exact Mass638.24
IUPAC Namebenzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one
SMILESCC.CC.CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].O=C1OC2CC3CC(C2)CC1C3.c1ccccc1
InChIInChI=1S/C10H14O2.C6H6.2C4H8O5S.2C2H6/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10;1-2-4-6-5-3-1;2*1-2-9-4(5)3-10(6,7)8;2*1-2/h6-9H,1-5H2;1-6H;2*2-3H2,1H3,(H,6,7,8);2*1-2H3/p-2
InChIKeyYZBTXIZWWACVIY-UHFFFAOYSA-L
XLogP3.67
TPSA193.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one?
The IUPAC name of benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one (CID 162055204) is benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one.
What is the SMILES notation for benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one?
The canonical SMILES for benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one is CC.CC.CCOC(=O)CS(=O)(=O)[O-].CCOC(=O)CS(=O)(=O)[O-].O=C1OC2CC3CC(C2)CC1C3.c1ccccc1.
What is the InChIKey of benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one?
The InChIKey is YZBTXIZWWACVIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H14O2.C6H6.2C4H8O5S.2C2H6/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10;1-2-4-6-5-3-1;2*1-2-9-4(5)3-10(6,7)8;2*1-2/h6-9H,1-5H2;1-6H;2*2-3H2,1H3,(H,6,7,8);2*1-2H3/p-2.
What are the key properties of benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one?
benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one has a molecular weight of 638.80 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;bis(2-ethoxy-2-oxoethanesulfonate);4-oxatricyclo[4.3.1.13,8]undecan-5-one is sourced from PubChem (CID 162055204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).