benzene;2-phenylethane-1,1,2-triol

C14H16O3 — CID 174439943

IUPACbenzene;2-phenylethane-1,1,2-triol
SMILESOC(O)C(O)c1ccccc1.c1ccccc1
InChIInChI=1S/C8H10O3.C6H6/c9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5,7-11H;1-6H
InChIKeyCOCPMASQLSEWPS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.72
Rot. Bonds2

About benzene;2-phenylethane-1,1,2-triol

benzene;2-phenylethane-1,1,2-triol (PubChem CID 174439943) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzene;2-phenylethane-1,1,2-triol.

Molecular Properties

Compound Namebenzene;2-phenylethane-1,1,2-triol
PubChem CID174439943
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namebenzene;2-phenylethane-1,1,2-triol
SMILESOC(O)C(O)c1ccccc1.c1ccccc1
InChIInChI=1S/C8H10O3.C6H6/c9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5,7-11H;1-6H
InChIKeyCOCPMASQLSEWPS-UHFFFAOYSA-N
XLogP1.72
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenylethane-1,2-diol
CID 159073808
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S)-1,2,2-triphenylethanol
CID 38988933
(1R,2S,3S,4S,5S,6R)-1,6-diphenylhexane-1,2,3,4,5,6-hexol
CID 134931219
1,2,3-triphenylpropane-1,3-diol
CID 59738959
(1R)-2,2-difluoro-1-phenylethanol
CID 12955760
(1S,2R)-2-amino-1,2-diphenylethanol
CID 719822
(1R,2S)-2-(15N)azanyl-1,2-diphenylethanol
CID 11745978
(1R)-2-chloro-2-fluoro-1-phenylethanol
CID 102153591
(1R,2R)-2-amino-1,2-diphenylethanol;hydrochloride
CID 145453159
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785

Frequently Asked Questions

What is the IUPAC name of benzene;2-phenylethane-1,1,2-triol?
The IUPAC name of benzene;2-phenylethane-1,1,2-triol (CID 174439943) is benzene;2-phenylethane-1,1,2-triol.
What is the SMILES notation for benzene;2-phenylethane-1,1,2-triol?
The canonical SMILES for benzene;2-phenylethane-1,1,2-triol is OC(O)C(O)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2-phenylethane-1,1,2-triol?
The InChIKey is COCPMASQLSEWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C6H6/c9-7(8(10)11)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5,7-11H;1-6H.
What are the key properties of benzene;2-phenylethane-1,1,2-triol?
benzene;2-phenylethane-1,1,2-triol has a molecular weight of 232.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-phenylethane-1,1,2-triol is sourced from PubChem (CID 174439943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).