[2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite

C16H18O6S — CID 59966678

IUPAC[2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite
SMILESCOc1ccc(C(O)(COS(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C16H18O6S/c1-20-14-7-3-12(4-8-14)16(17,11-22-23(18)19)13-5-9-15(21-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,18,19)
InChIKeyORELAGZBRLVGBN-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.09
Rot. Bonds7

About [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite

[2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite (PubChem CID 59966678) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite.

Molecular Properties

Compound Name[2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite
PubChem CID59966678
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name[2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite
SMILESCOc1ccc(C(O)(COS(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C16H18O6S/c1-20-14-7-3-12(4-8-14)16(17,11-22-23(18)19)13-5-9-15(21-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,18,19)
InChIKeyORELAGZBRLVGBN-UHFFFAOYSA-N
XLogP2.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)butan-2-ol
CID 10307904
2-[(S)-(4-methoxyphenyl)sulfinyl]-1,1-diphenylethanol
CID 11864321
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
5-(4-methoxyphenyl)nonan-5-ol
CID 15695648
2-(hydroxymethyl)-2-(4-methoxyphenyl)propane-1,3-diol
CID 175668445
1-(1,1-diethoxypropyl)-4-methoxybenzene
CID 56637922
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propyl]phenol
CID 22051947
1,1-bis(4-methoxyphenyl)-1-phenylpropane-2-sulfinic acid
CID 71236406
2-hydroxy-3-(4-methoxyphenyl)-2,3-dimethylhexanoic acid
CID 69226482
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
CID 102373172
CID 102373172

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite?
The IUPAC name of [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite (CID 59966678) is [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite.
What is the SMILES notation for [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite?
The canonical SMILES for [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite is COc1ccc(C(O)(COS(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite?
The InChIKey is ORELAGZBRLVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S/c1-20-14-7-3-12(4-8-14)16(17,11-22-23(18)19)13-5-9-15(21-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite?
[2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite has a molecular weight of 338.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2,2-bis(4-methoxyphenyl)ethyl] hydrogen sulfite is sourced from PubChem (CID 59966678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).