3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid

C19H20F2O5S — CID 11962553

IUPAC3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(S(=O)(=O)Cc2cccc(F)c2F)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H20F2O5S/c1-10-14(8-12(19(2,3)4)17(22)15(10)18(23)24)27(25,26)9-11-6-5-7-13(20)16(11)21/h5-8,22H,9H2,1-4H3,(H,23,24)
InChIKeySYGPFIAUMIDVSZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.95
Rot. Bonds4

About 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid

3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid (PubChem CID 11962553) has the molecular formula C19H20F2O5S and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid
PubChem CID11962553
Molecular FormulaC19H20F2O5S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Name3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(S(=O)(=O)Cc2cccc(F)c2F)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C19H20F2O5S/c1-10-14(8-12(19(2,3)4)17(22)15(10)18(23)24)27(25,26)9-11-6-5-7-13(20)16(11)21/h5-8,22H,9H2,1-4H3,(H,23,24)
InChIKeySYGPFIAUMIDVSZ-UHFFFAOYSA-N
XLogP3.95
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid?
The IUPAC name of 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid (CID 11962553) is 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid?
The canonical SMILES for 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid is Cc1c(S(=O)(=O)Cc2cccc(F)c2F)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid?
The InChIKey is SYGPFIAUMIDVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O5S/c1-10-14(8-12(19(2,3)4)17(22)15(10)18(23)24)27(25,26)9-11-6-5-7-13(20)16(11)21/h5-8,22H,9H2,1-4H3,(H,23,24).
What are the key properties of 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid?
3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid has a molecular weight of 398.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 11962553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).