4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid

C13H18O5S2 — CID 107772045

IUPAC4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCC(O)C(C)SCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O5S2/c1-9(14)10(2)19-7-8-20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyQXLKIQUKLXWJCG-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.66
Rot. Bonds7

About 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid

4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid (PubChem CID 107772045) has the molecular formula C13H18O5S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
PubChem CID107772045
Molecular FormulaC13H18O5S2
Molecular Weight318.42 g/mol
Exact Mass318.06
IUPAC Name4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCC(O)C(C)SCCS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O5S2/c1-9(14)10(2)19-7-8-20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyQXLKIQUKLXWJCG-UHFFFAOYSA-N
XLogP1.66
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide
CID 107749879
2-methyl-4-(2-propan-2-ylsulfanylethylsulfonyl)benzoic acid
CID 112737363
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 113373975
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[2-(3-methylbut-3-enoxy)ethylsulfonyl]benzoic acid
CID 114471007
1-(4-hexylsulfonylphenyl)-3-methylbutan-1-one
CID 94780157
3-bromo-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 107770164
4-(1-nitroethylsulfonyl)benzoic acid
CID 174728476
tris(propane-1,2-diol);terephthalic acid
CID 70477156

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid (CID 107772045) is 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid is CC(O)C(C)SCCS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
The InChIKey is QXLKIQUKLXWJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S2/c1-9(14)10(2)19-7-8-20(17,18)12-5-3-11(4-6-12)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid?
4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 107772045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).