2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid

C13H13NO4S2 — CID 13167607

IUPAC2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)n2cccc2SCC(=O)O)cc1
InChIInChI=1S/C13H13NO4S2/c1-10-4-6-11(7-5-10)20(17,18)14-8-2-3-12(14)19-9-13(15)16/h2-8H,9H2,1H3,(H,15,16)
InChIKeyPCVANGISUQDFJN-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.21
Rot. Bonds5

About 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid

2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid (PubChem CID 13167607) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
PubChem CID13167607
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)n2cccc2SCC(=O)O)cc1
InChIInChI=1S/C13H13NO4S2/c1-10-4-6-11(7-5-10)20(17,18)14-8-2-3-12(14)19-9-13(15)16/h2-8H,9H2,1H3,(H,15,16)
InChIKeyPCVANGISUQDFJN-UHFFFAOYSA-N
XLogP2.21
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 13167603
2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102520229
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one
CID 101387780
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
ethyl 3,3-diethoxy-2-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylamino]propanoate
CID 11826277
2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
CID 92905380
2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 102155159
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid (CID 13167607) is 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid is Cc1ccc(S(=O)(=O)n2cccc2SCC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid?
The InChIKey is PCVANGISUQDFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-10-4-6-11(7-5-10)20(17,18)14-8-2-3-12(14)19-9-13(15)16/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid?
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 13167607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).