2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid

C13H16O4S2 — CID 68742060

IUPAC2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid
SMILESCS[C@H](CS(=O)(=O)c1ccccc1C(=O)O)C1CC1
InChIInChI=1S/C13H16O4S2/c1-18-11(9-6-7-9)8-19(16,17)12-5-3-2-4-10(12)13(14)15/h2-5,9,11H,6-8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyPZAPNZJXPFXURV-LLVKDONJSA-N
MW300.40 g/mol
LogP2.30
Rot. Bonds6

About 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid

2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid (PubChem CID 68742060) has the molecular formula C13H16O4S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid
PubChem CID68742060
Molecular FormulaC13H16O4S2
Molecular Weight300.40 g/mol
Exact Mass300.05
IUPAC Name2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid
SMILESCS[C@H](CS(=O)(=O)c1ccccc1C(=O)O)C1CC1
InChIInChI=1S/C13H16O4S2/c1-18-11(9-6-7-9)8-19(16,17)12-5-3-2-4-10(12)13(14)15/h2-5,9,11H,6-8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyPZAPNZJXPFXURV-LLVKDONJSA-N
XLogP2.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(4-bromophenyl)methylsulfonyl]benzoic acid
CID 13379043
2-(3-amino-3-oxopropyl)sulfonylbenzoic acid
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CID 43117022
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
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1-(2-ethylsulfonylphenyl)ethanone
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CID 63955952

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid?
The IUPAC name of 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid (CID 68742060) is 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid is CS[C@H](CS(=O)(=O)c1ccccc1C(=O)O)C1CC1.
What is the InChIKey of 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid?
The InChIKey is PZAPNZJXPFXURV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O4S2/c1-18-11(9-6-7-9)8-19(16,17)12-5-3-2-4-10(12)13(14)15/h2-5,9,11H,6-8H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid?
2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-cyclopropyl-2-methylsulfanylethyl]sulfonylbenzoic acid is sourced from PubChem (CID 68742060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).