5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid

C12H14ClNO4S2 — CID 82883111

IUPAC5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H14ClNO4S2/c1-8-10(12(15)16)6-9(13)7-11(8)20(17,18)14-2-4-19-5-3-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyBVLHWCPVWUAITJ-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.08
Rot. Bonds3

About 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid

5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid (PubChem CID 82883111) has the molecular formula C12H14ClNO4S2 and a molecular weight of 335.83 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
PubChem CID82883111
Molecular FormulaC12H14ClNO4S2
Molecular Weight335.83 g/mol
Exact Mass335.01
IUPAC Name5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C12H14ClNO4S2/c1-8-10(12(15)16)6-9(13)7-11(8)20(17,18)14-2-4-19-5-3-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyBVLHWCPVWUAITJ-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82875851
5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
CID 114408252
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
CID 102930859
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576
5-methyl-4-thiomorpholin-4-ylsulfonylfuran-2-carboxylic acid
CID 62803789
5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid
CID 166279422
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 82890697

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid (CID 82883111) is 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CCSCC1.
What is the InChIKey of 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
The InChIKey is BVLHWCPVWUAITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S2/c1-8-10(12(15)16)6-9(13)7-11(8)20(17,18)14-2-4-19-5-3-14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid?
5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid has a molecular weight of 335.83 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 82883111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).