3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid

C12H16O5S2 — CID 113373975

IUPAC3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCC(CO)SCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O5S2/c1-9(8-13)18-5-6-19(16,17)11-4-2-3-10(7-11)12(14)15/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15)
InChIKeyYYZRWHXXKUWAMH-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.27
Rot. Bonds7

About 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid

3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid (PubChem CID 113373975) has the molecular formula C12H16O5S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
PubChem CID113373975
Molecular FormulaC12H16O5S2
Molecular Weight304.39 g/mol
Exact Mass304.04
IUPAC Name3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCC(CO)SCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O5S2/c1-9(8-13)18-5-6-19(16,17)11-4-2-3-10(7-11)12(14)15/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15)
InChIKeyYYZRWHXXKUWAMH-UHFFFAOYSA-N
XLogP1.27
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
CID 107760827
3-butylsulfonylbenzoic acid
CID 43140519
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
3-heptylsulfonylbenzoic acid
CID 43322983
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
CID 107760732
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105
4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 107772045
CID 87378552
CID 87378552
2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid
CID 112737363
1-[3-(2-hydroxyethylsulfonyl)phenyl]propan-1-one
CID 66838699

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
The IUPAC name of 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid (CID 113373975) is 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid is CC(CO)SCCS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
The InChIKey is YYZRWHXXKUWAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S2/c1-9(8-13)18-5-6-19(16,17)11-4-2-3-10(7-11)12(14)15/h2-4,7,9,13H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 113373975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).