1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol

C12H15F2NO3S — CID 142309476

IUPAC1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1ccc(C(F)F)cc1)N1CCC(O)(CO)C1
InChIInChI=1S/C12H15F2NO3S/c13-11(14)9-1-3-10(4-2-9)19(18)15-6-5-12(17,7-15)8-16/h1-4,11,16-17H,5-8H2
InChIKeyRKOSQCMPWVHPNU-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.08
Rot. Bonds4

About 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol

1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 142309476) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID142309476
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1ccc(C(F)F)cc1)N1CCC(O)(CO)C1
InChIInChI=1S/C12H15F2NO3S/c13-11(14)9-1-3-10(4-2-9)19(18)15-6-5-12(17,7-15)8-16/h1-4,11,16-17H,5-8H2
InChIKeyRKOSQCMPWVHPNU-UHFFFAOYSA-N
XLogP1.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol (CID 142309476) is 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(c1ccc(C(F)F)cc1)N1CCC(O)(CO)C1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is RKOSQCMPWVHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-11(14)9-1-3-10(4-2-9)19(18)15-6-5-12(17,7-15)8-16/h1-4,11,16-17H,5-8H2.
What are the key properties of 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 291.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 142309476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).