[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol

C13H15NO4S — CID 23082148

IUPAC[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)n2cc(CO)c(CO)c2)cc1
InChIInChI=1S/C13H15NO4S/c1-10-2-4-13(5-3-10)19(17,18)14-6-11(8-15)12(7-14)9-16/h2-7,15-16H,8-9H2,1H3
InChIKeyWCHUSHMDTHFDQT-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.02
Rot. Bonds4

About [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol

[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol (PubChem CID 23082148) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol.

Molecular Properties

Compound Name[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
PubChem CID23082148
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)n2cc(CO)c(CO)c2)cc1
InChIInChI=1S/C13H15NO4S/c1-10-2-4-13(5-3-10)19(17,18)14-6-11(8-15)12(7-14)9-16/h2-7,15-16H,8-9H2,1H3
InChIKeyWCHUSHMDTHFDQT-UHFFFAOYSA-N
XLogP1.02
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175313676
3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrole
CID 102126932
3-[(4-fluorophenyl)methyl]-4-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 175313692
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
CID 102335687
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole
CID 139974761
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propan-1-ol
CID 10378883
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol?
The IUPAC name of [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol (CID 23082148) is [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol.
What is the SMILES notation for [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol?
The canonical SMILES for [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol is Cc1ccc(S(=O)(=O)n2cc(CO)c(CO)c2)cc1.
What is the InChIKey of [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol?
The InChIKey is WCHUSHMDTHFDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-10-2-4-13(5-3-10)19(17,18)14-6-11(8-15)12(7-14)9-16/h2-7,15-16H,8-9H2,1H3.
What are the key properties of [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol?
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol has a molecular weight of 281.33 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol is sourced from PubChem (CID 23082148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).