5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

C13H16ClFO5S — CID 103034366

IUPAC5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H16ClFO5S/c1-13(2,20-3)4-5-21(18,19)10-7-8(14)6-9(11(10)15)12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyMFSVSRFPEKGXDX-UHFFFAOYSA-N
MW338.78 g/mol
LogP2.77
Rot. Bonds6

About 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid

5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (PubChem CID 103034366) has the molecular formula C13H16ClFO5S and a molecular weight of 338.78 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
PubChem CID103034366
Molecular FormulaC13H16ClFO5S
Molecular Weight338.78 g/mol
Exact Mass338.04
IUPAC Name5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
SMILESCOC(C)(C)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H16ClFO5S/c1-13(2,20-3)4-5-21(18,19)10-7-8(14)6-9(11(10)15)12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyMFSVSRFPEKGXDX-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Chloro-5-(chlorosulfonyl)benzoic acid
CID 3861275
5-Chloro-3-(chlorosulfonyl)-2-fluorobenzoic acid
CID 16776156
5-(Ethanesulfonyl)-2-fluorobenzoic acid
CID 21100299
2-Chloro-5-(ethanesulfonyl)benzoic acid
CID 43140992
3-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid
CID 50998476
3-Chloro-5-trifluoromethanesulfonylbenzoic acid
CID 146189931
2-Fluoro-5-(propane-2-sulfonyl)benzoic acid
CID 43140864
3-Chloro-2-fluoro-5-sulfamoylbenzoic acid
CID 71756491
2-Chloro-3-fluoro-5-methanesulfonylbenzoic acid
CID 81461336
4-Fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103033802
2,6-Difluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034373
3-Fluoro-5-(3-methoxy-3-methylbutyl)sulfonyl-4-methylbenzoic acid
CID 103034378

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid (CID 103034366) is 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is COC(C)(C)CCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
The InChIKey is MFSVSRFPEKGXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO5S/c1-13(2,20-3)4-5-21(18,19)10-7-8(14)6-9(11(10)15)12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid?
5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid has a molecular weight of 338.78 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid is sourced from PubChem (CID 103034366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).