3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid

C14H18O5S2 — CID 107760732

IUPAC3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
SMILESCC1OCCC1SCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18O5S2/c1-10-13(5-6-19-10)20-7-8-21(17,18)12-4-2-3-11(9-12)14(15)16/h2-4,9-10,13H,5-8H2,1H3,(H,15,16)
InChIKeyUTXIHKWXDZAEGW-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.07
Rot. Bonds6

About 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid

3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid (PubChem CID 107760732) has the molecular formula C14H18O5S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
PubChem CID107760732
Molecular FormulaC14H18O5S2
Molecular Weight330.43 g/mol
Exact Mass330.06
IUPAC Name3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
SMILESCC1OCCC1SCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18O5S2/c1-10-13(5-6-19-10)20-7-8-21(17,18)12-4-2-3-11(9-12)14(15)16/h2-4,9-10,13H,5-8H2,1H3,(H,15,16)
InChIKeyUTXIHKWXDZAEGW-UHFFFAOYSA-N
XLogP2.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
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3-butylsulfonylbenzoic acid
CID 43140519
3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
CID 107760827
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzoic acid
CID 106206466
3-[[(2R,3S)-2-methyloxolan-3-yl]sulfanylmethyl]benzamide
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4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
CID 107752881
2-[(2R,3R)-2-methyloxolan-3-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 124598335
3-heptylsulfonylbenzoic acid
CID 43322983
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
CID 82725233
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid?
The IUPAC name of 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid (CID 107760732) is 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid?
The canonical SMILES for 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid is CC1OCCC1SCCS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid?
The InChIKey is UTXIHKWXDZAEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S2/c1-10-13(5-6-19-10)20-7-8-21(17,18)12-4-2-3-11(9-12)14(15)16/h2-4,9-10,13H,5-8H2,1H3,(H,15,16).
What are the key properties of 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid?
3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid is sourced from PubChem (CID 107760732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).