3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid

C18H18F2O5S — CID 11962600

IUPAC3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(S(=O)(=O)c2ccc(F)c(F)c2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C18H18F2O5S/c1-9-14(26(24,25)10-5-6-12(19)13(20)7-10)8-11(18(2,3)4)16(21)15(9)17(22)23/h5-8,21H,1-4H3,(H,22,23)
InChIKeyRAFNHYRJMPJJPJ-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.81
Rot. Bonds3

About 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid

3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid (PubChem CID 11962600) has the molecular formula C18H18F2O5S and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid
PubChem CID11962600
Molecular FormulaC18H18F2O5S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Name3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid
SMILESCc1c(S(=O)(=O)c2ccc(F)c(F)c2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C18H18F2O5S/c1-9-14(26(24,25)10-5-6-12(19)13(20)7-10)8-11(18(2,3)4)16(21)15(9)17(22)23/h5-8,21H,1-4H3,(H,22,23)
InChIKeyRAFNHYRJMPJJPJ-UHFFFAOYSA-N
XLogP3.81
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.81
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-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid?
The IUPAC name of 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid (CID 11962600) is 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid.
What is the SMILES notation for 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid?
The canonical SMILES for 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid is Cc1c(S(=O)(=O)c2ccc(F)c(F)c2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid?
The InChIKey is RAFNHYRJMPJJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O5S/c1-9-14(26(24,25)10-5-6-12(19)13(20)7-10)8-11(18(2,3)4)16(21)15(9)17(22)23/h5-8,21H,1-4H3,(H,22,23).
What are the key properties of 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid?
3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid has a molecular weight of 384.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid is sourced from PubChem (CID 11962600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).