2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid

C13H16ClNO5S — CID 107090402

IUPAC2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid
SMILESCN1CCOC(CS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C13H16ClNO5S/c1-15-4-5-20-9(7-15)8-21(18,19)10-2-3-11(13(16)17)12(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyKLSXKLINGVKYNJ-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.14
Rot. Bonds4

About 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid

2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid (PubChem CID 107090402) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid
PubChem CID107090402
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid
SMILESCN1CCOC(CS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C13H16ClNO5S/c1-15-4-5-20-9(7-15)8-21(18,19)10-2-3-11(13(16)17)12(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyKLSXKLINGVKYNJ-UHFFFAOYSA-N
XLogP1.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid (CID 107090402) is 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid is CN1CCOC(CS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is KLSXKLINGVKYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-15-4-5-20-9(7-15)8-21(18,19)10-2-3-11(13(16)17)12(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid?
2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 107090402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).