4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid

C17H16F2O6S — CID 159885282

IUPAC4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid
SMILESCOc1cc(F)cc(SC)c1C(=O)O.COc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H9FO3S.C8H7FO3/c1-13-6-3-5(10)4-7(14-2)8(6)9(11)12;1-12-7-4-5(9)2-3-6(7)8(10)11/h3-4H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyNUBCCEVPTFSFKJ-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.79
Rot. Bonds5

About 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid

4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid (PubChem CID 159885282) has the molecular formula C17H16F2O6S and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid
PubChem CID159885282
Molecular FormulaC17H16F2O6S
Molecular Weight386.37 g/mol
Exact Mass386.06
IUPAC Name4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid
SMILESCOc1cc(F)cc(SC)c1C(=O)O.COc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H9FO3S.C8H7FO3/c1-13-6-3-5(10)4-7(14-2)8(6)9(11)12;1-12-7-4-5(9)2-3-6(7)8(10)11/h3-4H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyNUBCCEVPTFSFKJ-UHFFFAOYSA-N
XLogP3.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
4-(5-fluoro-2-hydroxyphenyl)-2-methoxybenzoic acid
CID 53225720
2-acetyloxy-4-fluorobenzoic acid
CID 15902067
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol
CID 159209308
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid?
The IUPAC name of 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid (CID 159885282) is 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid is COc1cc(F)cc(SC)c1C(=O)O.COc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid?
The InChIKey is NUBCCEVPTFSFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3S.C8H7FO3/c1-13-6-3-5(10)4-7(14-2)8(6)9(11)12;1-12-7-4-5(9)2-3-6(7)8(10)11/h3-4H,1-2H3,(H,11,12);2-4H,1H3,(H,10,11).
What are the key properties of 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid?
4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid has a molecular weight of 386.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 159885282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).