(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide

C15H20FNO5S2 — CID 20897972

IUPAC(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)ccc1F
InChIInChI=1S/C15H20FNO5S2/c1-11-8-12(2-3-13(11)16)24(20,21)15-10-23(18,19)9-14(15)17-4-6-22-7-5-17/h2-3,8,14-15H,4-7,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyMGKBNURAVLYRMM-GJZGRUSLSA-N
MW377.46 g/mol
LogP0.41
Rot. Bonds3

About (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide

(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide (PubChem CID 20897972) has the molecular formula C15H20FNO5S2 and a molecular weight of 377.46 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
PubChem CID20897972
Molecular FormulaC15H20FNO5S2
Molecular Weight377.46 g/mol
Exact Mass377.08
IUPAC Name(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)ccc1F
InChIInChI=1S/C15H20FNO5S2/c1-11-8-12(2-3-13(11)16)24(20,21)15-10-23(18,19)9-14(15)17-4-6-22-7-5-17/h2-3,8,14-15H,4-7,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyMGKBNURAVLYRMM-GJZGRUSLSA-N
XLogP0.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide (CID 20897972) is (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)ccc1F.
What is the InChIKey of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
The InChIKey is MGKBNURAVLYRMM-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20FNO5S2/c1-11-8-12(2-3-13(11)16)24(20,21)15-10-23(18,19)9-14(15)17-4-6-22-7-5-17/h2-3,8,14-15H,4-7,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
(3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide has a molecular weight of 377.46 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-fluoro-3-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide is sourced from PubChem (CID 20897972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).