4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid

C15H18ClFO4S — CID 139689196

IUPAC4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
SMILESCC(C)OC(=O)C(Sc1cc(C(=O)O)c(F)cc1Cl)C(C)C
InChIInChI=1S/C15H18ClFO4S/c1-7(2)13(15(20)21-8(3)4)22-12-5-9(14(18)19)11(17)6-10(12)16/h5-8,13H,1-4H3,(H,18,19)
InChIKeyHKYJRVQZYMMNOS-UHFFFAOYSA-N
MW348.82 g/mol
LogP4.25
Rot. Bonds6

About 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid

4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid (PubChem CID 139689196) has the molecular formula C15H18ClFO4S and a molecular weight of 348.82 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
PubChem CID139689196
Molecular FormulaC15H18ClFO4S
Molecular Weight348.82 g/mol
Exact Mass348.06
IUPAC Name4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
SMILESCC(C)OC(=O)C(Sc1cc(C(=O)O)c(F)cc1Cl)C(C)C
InChIInChI=1S/C15H18ClFO4S/c1-7(2)13(15(20)21-8(3)4)22-12-5-9(14(18)19)11(17)6-10(12)16/h5-8,13H,1-4H3,(H,18,19)
InChIKeyHKYJRVQZYMMNOS-UHFFFAOYSA-N
XLogP4.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid (CID 139689196) is 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid is CC(C)OC(=O)C(Sc1cc(C(=O)O)c(F)cc1Cl)C(C)C.
What is the InChIKey of 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
The InChIKey is HKYJRVQZYMMNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO4S/c1-7(2)13(15(20)21-8(3)4)22-12-5-9(14(18)19)11(17)6-10(12)16/h5-8,13H,1-4H3,(H,18,19).
What are the key properties of 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid has a molecular weight of 348.82 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 139689196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).