(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol

C13H13ClFNO3S2 — CID 131938314

IUPAC(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol
SMILESCc1c(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C13H13ClFNO3S2/c1-7-9-4-8(14)2-3-12(9)20-13(7)21(18,19)16-5-10(15)11(17)6-16/h2-4,10-11,17H,5-6H2,1H3/t10-,11-/m1/s1
InChIKeyYAPIIXBDTRLUPN-GHMZBOCLSA-N
MW349.84 g/mol
LogP2.57
Rot. Bonds2

About (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol

(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol (PubChem CID 131938314) has the molecular formula C13H13ClFNO3S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol
PubChem CID131938314
Molecular FormulaC13H13ClFNO3S2
Molecular Weight349.84 g/mol
Exact Mass349.00
IUPAC Name(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol
SMILESCc1c(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C13H13ClFNO3S2/c1-7-9-4-8(14)2-3-12(9)20-13(7)21(18,19)16-5-10(15)11(17)6-16/h2-4,10-11,17H,5-6H2,1H3/t10-,11-/m1/s1
InChIKeyYAPIIXBDTRLUPN-GHMZBOCLSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol (CID 131938314) is (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol is Cc1c(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)sc2ccc(Cl)cc12.
What is the InChIKey of (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol?
The InChIKey is YAPIIXBDTRLUPN-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H13ClFNO3S2/c1-7-9-4-8(14)2-3-12(9)20-13(7)21(18,19)16-5-10(15)11(17)6-16/h2-4,10-11,17H,5-6H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol?
(3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol has a molecular weight of 349.84 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 131938314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).