4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid

C14H17F2NO4S — CID 87764400

IUPAC4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid
SMILESCC1CN(c2c(F)c(F)c(C(=O)O)c(S)c2CO)CC(C)O1
InChIInChI=1S/C14H17F2NO4S/c1-6-3-17(4-7(2)21-6)12-8(5-18)13(22)9(14(19)20)10(15)11(12)16/h6-7,18,22H,3-5H2,1-2H3,(H,19,20)
InChIKeyAAUPXBFXMNIRHD-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.06
Rot. Bonds3

About 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid

4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid (PubChem CID 87764400) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid
PubChem CID87764400
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid
SMILESCC1CN(c2c(F)c(F)c(C(=O)O)c(S)c2CO)CC(C)O1
InChIInChI=1S/C14H17F2NO4S/c1-6-3-17(4-7(2)21-6)12-8(5-18)13(22)9(14(19)20)10(15)11(12)16/h6-7,18,22H,3-5H2,1-2H3,(H,19,20)
InChIKeyAAUPXBFXMNIRHD-UHFFFAOYSA-N
XLogP2.06
TPSA70.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid (CID 87764400) is 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid is CC1CN(c2c(F)c(F)c(C(=O)O)c(S)c2CO)CC(C)O1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid?
The InChIKey is AAUPXBFXMNIRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-6-3-17(4-7(2)21-6)12-8(5-18)13(22)9(14(19)20)10(15)11(12)16/h6-7,18,22H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid?
4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid is sourced from PubChem (CID 87764400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).