4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid

C14H16BrFO4S — CID 139689203

IUPAC4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
SMILESCCCOC(=O)C(CC)Sc1cc(C(=O)O)c(F)cc1Br
InChIInChI=1S/C14H16BrFO4S/c1-3-5-20-14(19)11(4-2)21-12-6-8(13(17)18)10(16)7-9(12)15/h6-7,11H,3-5H2,1-2H3,(H,17,18)
InChIKeyMTHPMTMTIFPLBD-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.11
Rot. Bonds7

About 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid

4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid (PubChem CID 139689203) has the molecular formula C14H16BrFO4S and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
PubChem CID139689203
Molecular FormulaC14H16BrFO4S
Molecular Weight379.25 g/mol
Exact Mass377.99
IUPAC Name4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
SMILESCCCOC(=O)C(CC)Sc1cc(C(=O)O)c(F)cc1Br
InChIInChI=1S/C14H16BrFO4S/c1-3-5-20-14(19)11(4-2)21-12-6-8(13(17)18)10(16)7-9(12)15/h6-7,11H,3-5H2,1-2H3,(H,17,18)
InChIKeyMTHPMTMTIFPLBD-UHFFFAOYSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]sulfanylpentanoate
CID 139689959
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139690133
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid (CID 139689203) is 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid is CCCOC(=O)C(CC)Sc1cc(C(=O)O)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
The InChIKey is MTHPMTMTIFPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO4S/c1-3-5-20-14(19)11(4-2)21-12-6-8(13(17)18)10(16)7-9(12)15/h6-7,11H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid has a molecular weight of 379.25 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 139689203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).