3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol

C20H22FNO3S — CID 58834720

IUPAC3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol
SMILESC=C(C1CCN(c2ccc(O)cc2F)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO3S/c1-14-3-6-18(7-4-14)26(24,25)15(2)16-9-11-22(12-10-16)20-8-5-17(23)13-19(20)21/h3-8,13,16,23H,2,9-12H2,1H3
InChIKeyCEFPRFGURZCMPD-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.04
Rot. Bonds4

About 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol

3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol (PubChem CID 58834720) has the molecular formula C20H22FNO3S and a molecular weight of 375.46 g/mol. Its IUPAC name is 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol
PubChem CID58834720
Molecular FormulaC20H22FNO3S
Molecular Weight375.46 g/mol
Exact Mass375.13
IUPAC Name3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol
SMILESC=C(C1CCN(c2ccc(O)cc2F)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22FNO3S/c1-14-3-6-18(7-4-14)26(24,25)15(2)16-9-11-22(12-10-16)20-8-5-17(23)13-19(20)21/h3-8,13,16,23H,2,9-12H2,1H3
InChIKeyCEFPRFGURZCMPD-UHFFFAOYSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol?
The IUPAC name of 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol (CID 58834720) is 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol?
The canonical SMILES for 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol is C=C(C1CCN(c2ccc(O)cc2F)CC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol?
The InChIKey is CEFPRFGURZCMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-14-3-6-18(7-4-14)26(24,25)15(2)16-9-11-22(12-10-16)20-8-5-17(23)13-19(20)21/h3-8,13,16,23H,2,9-12H2,1H3.
What are the key properties of 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol?
3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol has a molecular weight of 375.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[1-(4-methylphenyl)sulfonylethenyl]piperidin-1-yl]phenol is sourced from PubChem (CID 58834720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).