2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid

C11H11BrFNO5S — CID 16776821

IUPAC2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(F)cc(S(=O)(=O)N2CCOCC2)c1Br
InChIInChI=1S/C11H11BrFNO5S/c12-10-8(11(15)16)5-7(13)6-9(10)20(17,18)14-1-3-19-4-2-14/h5-6H,1-4H2,(H,15,16)
InChIKeyBNRUSECGXTVXHF-UHFFFAOYSA-N
MW368.18 g/mol
LogP1.31
Rot. Bonds3

About 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid

2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 16776821) has the molecular formula C11H11BrFNO5S and a molecular weight of 368.18 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
PubChem CID16776821
Molecular FormulaC11H11BrFNO5S
Molecular Weight368.18 g/mol
Exact Mass366.95
IUPAC Name2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(F)cc(S(=O)(=O)N2CCOCC2)c1Br
InChIInChI=1S/C11H11BrFNO5S/c12-10-8(11(15)16)5-7(13)6-9(10)20(17,18)14-1-3-19-4-2-14/h5-6H,1-4H2,(H,15,16)
InChIKeyBNRUSECGXTVXHF-UHFFFAOYSA-N
XLogP1.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-morpholin-4-ylsulfonylbenzoic acid
CID 102919371
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methanol
CID 102919669
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
2-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 155339937
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2,5-difluorobenzamide
CID 55375493
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987605
2,4-difluoro-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 55341430

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid (CID 16776821) is 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid is O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOCC2)c1Br.
What is the InChIKey of 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is BNRUSECGXTVXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO5S/c12-10-8(11(15)16)5-7(13)6-9(10)20(17,18)14-1-3-19-4-2-14/h5-6H,1-4H2,(H,15,16).
What are the key properties of 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid?
2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 368.18 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 16776821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).