2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid

C15H13FO4S — CID 106700638

IUPAC2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
SMILESCOc1ccccc1S(=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H13FO4S/c1-20-13-4-2-3-5-14(13)21(19)9-10-6-7-11(15(17)18)12(16)8-10/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCWFGHMDXDZDQKN-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.84
Rot. Bonds5

About 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid

2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid (PubChem CID 106700638) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
PubChem CID106700638
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
SMILESCOc1ccccc1S(=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H13FO4S/c1-20-13-4-2-3-5-14(13)21(19)9-10-6-7-11(15(17)18)12(16)8-10/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCWFGHMDXDZDQKN-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-[(4-fluorophenyl)methylsulfinyl]benzoic acid
CID 54883693
2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 60982128
6-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carboxylic acid
CID 106905204
2-[(4-carboxy-3-fluorophenyl)methylcarbamoyl]-6-methoxybenzoic acid
CID 122575722
2-fluoro-4-(propan-2-ylsulfinylmethyl)benzoic acid
CID 106700633
4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
CID 106700646
1-(2-methoxyphenyl)sulfinyl-3-phenylpropan-2-one
CID 64635704
[5-fluoro-2-[(2-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328070
4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole
CID 97000917
4-[(2-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64692489

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid (CID 106700638) is 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid is COc1ccccc1S(=O)Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid?
The InChIKey is CWFGHMDXDZDQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-20-13-4-2-3-5-14(13)21(19)9-10-6-7-11(15(17)18)12(16)8-10/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid?
2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 106700638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).