2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

C12H13Cl2NO5S — CID 43429187

IUPAC2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1COCCN1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-7-6-20-5-4-15(7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyZCWHPAHTFWLDDZ-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.10
Rot. Bonds3

About 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43429187) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43429187
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1COCCN1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H13Cl2NO5S/c1-7-6-20-5-4-15(7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyZCWHPAHTFWLDDZ-UHFFFAOYSA-N
XLogP2.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (CID 43429187) is 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is CC1COCCN1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is ZCWHPAHTFWLDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-7-6-20-5-4-15(7)21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17).
What are the key properties of 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 354.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43429187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).