(3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid

C20H20F3NO5S2 — CID 10116385

IUPAC(3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C20H20F3NO5S2/c1-19(2)17(18(25)26)24(11-12-30-19)31(27,28)16-9-5-14(6-10-16)13-3-7-15(8-4-13)29-20(21,22)23/h3-10,17H,11-12H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyXRCRMDHZZOBVKK-KRWDZBQOSA-N
MW475.51 g/mol
LogP4.22
Rot. Bonds5

About (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid

(3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 10116385) has the molecular formula C20H20F3NO5S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
PubChem CID10116385
Molecular FormulaC20H20F3NO5S2
Molecular Weight475.51 g/mol
Exact Mass475.07
IUPAC Name(3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C20H20F3NO5S2/c1-19(2)17(18(25)26)24(11-12-30-19)31(27,28)16-9-5-14(6-10-16)13-3-7-15(8-4-13)29-20(21,22)23/h3-10,17H,11-12H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyXRCRMDHZZOBVKK-KRWDZBQOSA-N
XLogP4.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid (CID 10116385) is (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is XRCRMDHZZOBVKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F3NO5S2/c1-19(2)17(18(25)26)24(11-12-30-19)31(27,28)16-9-5-14(6-10-16)13-3-7-15(8-4-13)29-20(21,22)23/h3-10,17H,11-12H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
(3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 10116385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).