1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol

C16H18O8S — CID 88688649

IUPAC1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol
SMILESCC(O)(O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)(O)O)cc2)cc1
InChIInChI=1S/C16H18O8S/c1-15(17,18)23-11-3-7-13(8-4-11)25(21,22)14-9-5-12(6-10-14)24-16(2,19)20/h3-10,17-20H,1-2H3
InChIKeyALKJYOXMYLDIGJ-UHFFFAOYSA-N
MW370.38 g/mol
LogP0.59
Rot. Bonds6

About 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol

1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol (PubChem CID 88688649) has the molecular formula C16H18O8S and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol.

Molecular Properties

Compound Name1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol
PubChem CID88688649
Molecular FormulaC16H18O8S
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol
SMILESCC(O)(O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)(O)O)cc2)cc1
InChIInChI=1S/C16H18O8S/c1-15(17,18)23-11-3-7-13(8-4-11)25(21,22)14-9-5-12(6-10-14)24-16(2,19)20/h3-10,17-20H,1-2H3
InChIKeyALKJYOXMYLDIGJ-UHFFFAOYSA-N
XLogP0.59
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dihydroxyethoxy)benzenesulfonic acid
CID 19090283
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
CID 22358258
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene
CID 70799182
3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
CID 139638640

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol?
The IUPAC name of 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol (CID 88688649) is 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol.
What is the SMILES notation for 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol?
The canonical SMILES for 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol is CC(O)(O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)(O)O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol?
The InChIKey is ALKJYOXMYLDIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8S/c1-15(17,18)23-11-3-7-13(8-4-11)25(21,22)14-9-5-12(6-10-14)24-16(2,19)20/h3-10,17-20H,1-2H3.
What are the key properties of 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol?
1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol has a molecular weight of 370.38 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol is sourced from PubChem (CID 88688649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).