[4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol

C18H17NO3S — CID 21221458

IUPAC[4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cccn2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C18H17NO3S/c1-23(21,22)17-10-6-15(7-11-17)18-3-2-12-19(18)16-8-4-14(13-20)5-9-16/h2-12,20H,13H2,1H3
InChIKeyAQPWXAKNYFBXSL-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.04
Rot. Bonds4

About [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol

[4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol (PubChem CID 21221458) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol
PubChem CID21221458
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cccn2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C18H17NO3S/c1-23(21,22)17-10-6-15(7-11-17)18-3-2-12-19(18)16-8-4-14(13-20)5-9-16/h2-12,20H,13H2,1H3
InChIKeyAQPWXAKNYFBXSL-UHFFFAOYSA-N
XLogP3.04
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol?
The IUPAC name of [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol (CID 21221458) is [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol is CS(=O)(=O)c1ccc(-c2cccn2-c2ccc(CO)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol?
The InChIKey is AQPWXAKNYFBXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-23(21,22)17-10-6-15(7-11-17)18-3-2-12-19(18)16-8-4-14(13-20)5-9-16/h2-12,20H,13H2,1H3.
What are the key properties of [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol?
[4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol has a molecular weight of 327.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol is sourced from PubChem (CID 21221458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).