2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid

C20H16O6S — CID 19106016

IUPAC2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)c2cccc(Oc3ccc(O)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C20H16O6S/c1-13-5-8-16(9-6-13)27(24,25)17-4-2-3-14(11-17)26-15-7-10-19(21)18(12-15)20(22)23/h2-12,21H,1H3,(H,22,23)
InChIKeyQAXKEOSVNLQYDH-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.02
Rot. Bonds5

About 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid

2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid (PubChem CID 19106016) has the molecular formula C20H16O6S and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
PubChem CID19106016
Molecular FormulaC20H16O6S
Molecular Weight384.41 g/mol
Exact Mass384.07
IUPAC Name2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)c2cccc(Oc3ccc(O)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C20H16O6S/c1-13-5-8-16(9-6-13)27(24,25)17-4-2-3-14(11-17)26-15-7-10-19(21)18(12-15)20(22)23/h2-12,21H,1H3,(H,22,23)
InChIKeyQAXKEOSVNLQYDH-UHFFFAOYSA-N
XLogP4.02
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
[4-[4-[3-(4-methylsulfonyloxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl] methanesulfonate
CID 22336466
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
3-(4-methylphenoxy)benzenesulfonyl chloride
CID 3840556
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158013343
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid (CID 19106016) is 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid is Cc1ccc(S(=O)(=O)c2cccc(Oc3ccc(O)c(C(=O)O)c3)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
The InChIKey is QAXKEOSVNLQYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6S/c1-13-5-8-16(9-6-13)27(24,25)17-4-2-3-14(11-17)26-15-7-10-19(21)18(12-15)20(22)23/h2-12,21H,1H3,(H,22,23).
What are the key properties of 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid has a molecular weight of 384.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid is sourced from PubChem (CID 19106016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).