bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene

C22H34O10S2 — CID 175862088

IUPACbis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene
SMILESCCCCCC(Oc1ccccc1)Oc1ccccc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIInChI=1S/C18H22O2.2C2H6O4S/c1-2-3-6-15-18(19-16-11-7-4-8-12-16)20-17-13-9-5-10-14-17;2*3-1-2-7(4,5)6/h4-5,7-14,18H,2-3,6,15H2,1H3;2*3H,1-2H2,(H,4,5,6)
InChIKeyJDUDQYQGKSQAHD-UHFFFAOYSA-N
MW522.64 g/mol
LogP2.78
Rot. Bonds12

About bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene

bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene (PubChem CID 175862088) has the molecular formula C22H34O10S2 and a molecular weight of 522.64 g/mol. Its IUPAC name is bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene.

Molecular Properties

Compound Namebis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene
PubChem CID175862088
Molecular FormulaC22H34O10S2
Molecular Weight522.64 g/mol
Exact Mass522.16
IUPAC Namebis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene
SMILESCCCCCC(Oc1ccccc1)Oc1ccccc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
InChIInChI=1S/C18H22O2.2C2H6O4S/c1-2-3-6-15-18(19-16-11-7-4-8-12-16)20-17-13-9-5-10-14-17;2*3-1-2-7(4,5)6/h4-5,7-14,18H,2-3,6,15H2,1H3;2*3H,1-2H2,(H,4,5,6)
InChIKeyJDUDQYQGKSQAHD-UHFFFAOYSA-N
XLogP2.78
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene 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

CID 172702107
CID 172702107
1-methoxydecoxybenzene
CID 24977925
1-(1-phenoxynonoxy)ethanol
CID 70629643
undecan-6-yloxybenzene
CID 130316504
1-phenoxypentadecylphosphonic acid
CID 118692933
1-phenoxyhexadecan-1-ol
CID 140512988
tetracosan-8-yloxybenzene
CID 154135377
decan-2-yloxybenzene
CID 12838331
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
2-phenoxyhexadecanethioic S-acid
CID 142789333
ethyl 2-phenoxydecanoate
CID 101000092
potassium 2-phenoxyundecanoate
CID 70350230

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene?
The IUPAC name of bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene (CID 175862088) is bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene.
What is the SMILES notation for bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene?
The canonical SMILES for bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene is CCCCCC(Oc1ccccc1)Oc1ccccc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO.
What is the InChIKey of bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene?
The InChIKey is JDUDQYQGKSQAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2.2C2H6O4S/c1-2-3-6-15-18(19-16-11-7-4-8-12-16)20-17-13-9-5-10-14-17;2*3-1-2-7(4,5)6/h4-5,7-14,18H,2-3,6,15H2,1H3;2*3H,1-2H2,(H,4,5,6).
What are the key properties of bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene?
bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene has a molecular weight of 522.64 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethanesulfonic acid);1-phenoxyhexoxybenzene is sourced from PubChem (CID 175862088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).