(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

C20H23NO5S2 — CID 10159194

IUPAC(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CO)cc3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C20H23NO5S2/c1-20(2)18(19(23)24)21(11-12-27-20)28(25,26)17-9-7-16(8-10-17)15-5-3-14(13-22)4-6-15/h3-10,18,22H,11-13H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyDVRJFZWRTPTFLN-SFHVURJKSA-N
MW421.54 g/mol
LogP2.82
Rot. Bonds5

About (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 10159194) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID10159194
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CO)cc3)cc2)[C@H]1C(=O)O
InChIInChI=1S/C20H23NO5S2/c1-20(2)18(19(23)24)21(11-12-27-20)28(25,26)17-9-7-16(8-10-17)15-5-3-14(13-22)4-6-15/h3-10,18,22H,11-13H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyDVRJFZWRTPTFLN-SFHVURJKSA-N
XLogP2.82
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (CID 10159194) is (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CO)cc3)cc2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is DVRJFZWRTPTFLN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-20(2)18(19(23)24)21(11-12-27-20)28(25,26)17-9-7-16(8-10-17)15-5-3-14(13-22)4-6-15/h3-10,18,22H,11-13H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 10159194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).