4-thiomorpholin-4-ylsulfonylbenzoic acid

C11H13NO4S2 — CID 6462275

IUPAC4-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCSCC2)cc1
InChIInChI=1S/C11H13NO4S2/c13-11(14)9-1-3-10(4-2-9)18(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKeyCNOWLQOPTPIIDG-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.12
Rot. Bonds3

About 4-thiomorpholin-4-ylsulfonylbenzoic acid

4-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 6462275) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID6462275
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name4-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCSCC2)cc1
InChIInChI=1S/C11H13NO4S2/c13-11(14)9-1-3-10(4-2-9)18(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2,(H,13,14)
InChIKeyCNOWLQOPTPIIDG-UHFFFAOYSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
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4-(Pyrrolidine-1-sulfonyl)benzoic acid
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3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
4-(Dimethylsulfamoyl)benzoic acid
CID 14572
4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
3-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 767690
3-(Morpholine-4-sulfonyl)benzoic acid
CID 257476
4-(Morpholine-4-sulfonyl)benzoic acid
CID 559416
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658

Frequently Asked Questions

What is the IUPAC name of 4-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 4-thiomorpholin-4-ylsulfonylbenzoic acid (CID 6462275) is 4-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 4-thiomorpholin-4-ylsulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCSCC2)cc1.
What is the InChIKey of 4-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is CNOWLQOPTPIIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c13-11(14)9-1-3-10(4-2-9)18(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2,(H,13,14).
What are the key properties of 4-thiomorpholin-4-ylsulfonylbenzoic acid?
4-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 6462275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).