3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid

C16H16O3 — CID 125468319

IUPAC3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
SMILESO=C(O)c1cccc(CC[C@H](O)c2ccccc2)c1
InChIInChI=1S/C16H16O3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-8,11,15,17H,9-10H2,(H,18,19)/t15-/m0/s1
InChIKeyHRBCLGVTPBLYKI-HNNXBMFYSA-N
MW256.30 g/mol
LogP3.05
Rot. Bonds5

About 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid

3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid (PubChem CID 125468319) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
PubChem CID125468319
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
SMILESO=C(O)c1cccc(CC[C@H](O)c2ccccc2)c1
InChIInChI=1S/C16H16O3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-8,11,15,17H,9-10H2,(H,18,19)/t15-/m0/s1
InChIKeyHRBCLGVTPBLYKI-HNNXBMFYSA-N
XLogP3.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
CID 18682986
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
3-(3-hydroxypentyl)benzoic acid
CID 174536442
3-(3-aminophenyl)-1-phenylpropan-1-ol
CID 12932006
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
CID 164666862
(1R)-3-naphthalen-2-yl-1-phenylpropan-1-ol
CID 171482397
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
CID 19926495

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid?
The IUPAC name of 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid (CID 125468319) is 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid.
What is the SMILES notation for 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid?
The canonical SMILES for 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid is O=C(O)c1cccc(CC[C@H](O)c2ccccc2)c1.
What is the InChIKey of 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid?
The InChIKey is HRBCLGVTPBLYKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-8,11,15,17H,9-10H2,(H,18,19)/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid?
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid is sourced from PubChem (CID 125468319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).