3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid

C18H21NO5S — CID 11962555

IUPAC3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1c(S(=O)(=O)Cc2ccccn2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C18H21NO5S/c1-11-14(25(23,24)10-12-7-5-6-8-19-12)9-13(18(2,3)4)16(20)15(11)17(21)22/h5-9,20H,10H2,1-4H3,(H,21,22)
InChIKeyWORPHFONQSOGGY-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.07
Rot. Bonds4

About 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid

3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid (PubChem CID 11962555) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
PubChem CID11962555
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
SMILESCc1c(S(=O)(=O)Cc2ccccn2)cc(C(C)(C)C)c(O)c1C(=O)O
InChIInChI=1S/C18H21NO5S/c1-11-14(25(23,24)10-12-7-5-6-8-19-12)9-13(18(2,3)4)16(20)15(11)17(21)22/h5-9,20H,10H2,1-4H3,(H,21,22)
InChIKeyWORPHFONQSOGGY-UHFFFAOYSA-N
XLogP3.07
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 11962558
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 79186723
acetic acid;2-(methylsulfonylmethyl)pyridine
CID 174445775
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]phenyl]-3-(pyridin-2-ylmethyl)urea
CID 54373638
benzoic acid;pyridin-2-ylmethanamine
CID 174853038
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
3-tert-butyl-2,5,6-trihydroxybenzoic acid
CID 130287013
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
3-hydroxy-2-methyl-5-pyridin-2-ylpyridine-4-carboxylic acid
CID 96600804
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid (CID 11962555) is 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid is Cc1c(S(=O)(=O)Cc2ccccn2)cc(C(C)(C)C)c(O)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is WORPHFONQSOGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-11-14(25(23,24)10-12-7-5-6-8-19-12)9-13(18(2,3)4)16(20)15(11)17(21)22/h5-9,20H,10H2,1-4H3,(H,21,22).
What are the key properties of 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid?
3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-6-methyl-5-(pyridin-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 11962555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).