2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid

C15H13FO2S — CID 114012294

IUPAC2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
SMILESCc1cccc(SCc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C15H13FO2S/c1-10-3-2-4-12(7-10)19-9-11-5-6-14(16)13(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeySQEKQSICOQZMGZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.12
Rot. Bonds4

About 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid

2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid (PubChem CID 114012294) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
PubChem CID114012294
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
SMILESCc1cccc(SCc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C15H13FO2S/c1-10-3-2-4-12(7-10)19-9-11-5-6-14(16)13(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeySQEKQSICOQZMGZ-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzoate
CID 103749686
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
5-[(2,5-difluorophenyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107881371
[4-fluoro-3-[(3-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 61242880
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 63581632
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
methyl 2-fluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzoate
CID 103749703
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid (CID 114012294) is 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid is Cc1cccc(SCc2ccc(F)c(C(=O)O)c2)c1.
What is the InChIKey of 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is SQEKQSICOQZMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-10-3-2-4-12(7-10)19-9-11-5-6-14(16)13(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid?
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 276.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 114012294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).