2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid

C16H16O4S — CID 11472217

IUPAC2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(O)COc1ccccc1
InChIInChI=1S/C16H16O4S/c17-12(10-20-13-6-2-1-3-7-13)11-21-15-9-5-4-8-14(15)16(18)19/h1-9,12,17H,10-11H2,(H,18,19)
InChIKeyVEIQLHABDRUVEM-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.92
Rot. Bonds7

About 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid

2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid (PubChem CID 11472217) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
PubChem CID11472217
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(O)COc1ccccc1
InChIInChI=1S/C16H16O4S/c17-12(10-20-13-6-2-1-3-7-13)11-21-15-9-5-4-8-14(15)16(18)19/h1-9,12,17H,10-11H2,(H,18,19)
InChIKeyVEIQLHABDRUVEM-UHFFFAOYSA-N
XLogP2.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxy-3-methoxypropyl)sulfanylbenzoic acid
CID 63929597
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
CID 43311833
1-(4-aminophenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
CID 62268474
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
1-phenoxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 2842739
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
3-phenoxypropane-1,2-diol
CID 158587241

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid (CID 11472217) is 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(O)COc1ccccc1.
What is the InChIKey of 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid?
The InChIKey is VEIQLHABDRUVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c17-12(10-20-13-6-2-1-3-7-13)11-21-15-9-5-4-8-14(15)16(18)19/h1-9,12,17H,10-11H2,(H,18,19).
What are the key properties of 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid?
2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phenoxypropyl)sulfanylbenzoic acid is sourced from PubChem (CID 11472217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).