5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride

C12H14BrClFNO4S — CID 82912588

IUPAC5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride
SMILESCN1CCOC(COc2cc(F)c(S(=O)(=O)Cl)cc2Br)C1
InChIInChI=1S/C12H14BrClFNO4S/c1-16-2-3-19-8(6-16)7-20-11-5-10(15)12(4-9(11)13)21(14,17)18/h4-5,8H,2-3,6-7H2,1H3
InChIKeyOTDYSMBSWZOZEY-UHFFFAOYSA-N
MW402.67 g/mol
LogP2.23
Rot. Bonds4

About 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride

5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride (PubChem CID 82912588) has the molecular formula C12H14BrClFNO4S and a molecular weight of 402.67 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride
PubChem CID82912588
Molecular FormulaC12H14BrClFNO4S
Molecular Weight402.67 g/mol
Exact Mass400.95
IUPAC Name5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride
SMILESCN1CCOC(COc2cc(F)c(S(=O)(=O)Cl)cc2Br)C1
InChIInChI=1S/C12H14BrClFNO4S/c1-16-2-3-19-8(6-16)7-20-11-5-10(15)12(4-9(11)13)21(14,17)18/h4-5,8H,2-3,6-7H2,1H3
InChIKeyOTDYSMBSWZOZEY-UHFFFAOYSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride (CID 82912588) is 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride is CN1CCOC(COc2cc(F)c(S(=O)(=O)Cl)cc2Br)C1.
What is the InChIKey of 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is OTDYSMBSWZOZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO4S/c1-16-2-3-19-8(6-16)7-20-11-5-10(15)12(4-9(11)13)21(14,17)18/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride?
5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 402.67 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82912588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).