4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid

C15H19FO3S — CID 107453551

IUPAC4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
SMILESCC1CCCC(S(=O)Cc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C15H19FO3S/c1-10-3-2-4-13(7-10)20(19)9-12-8-11(15(17)18)5-6-14(12)16/h5-6,8,10,13H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyVRJIJZIRXSZBOR-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.35
Rot. Bonds4

About 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid

4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid (PubChem CID 107453551) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
PubChem CID107453551
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
SMILESCC1CCCC(S(=O)Cc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C15H19FO3S/c1-10-3-2-4-13(7-10)20(19)9-12-8-11(15(17)18)5-6-14(12)16/h5-6,8,10,13H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyVRJIJZIRXSZBOR-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid (CID 107453551) is 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid is CC1CCCC(S(=O)Cc2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
The InChIKey is VRJIJZIRXSZBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-10-3-2-4-13(7-10)20(19)9-12-8-11(15(17)18)5-6-14(12)16/h5-6,8,10,13H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid?
4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid has a molecular weight of 298.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 107453551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).