2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid

C22H20O6S — CID 19106206

IUPAC2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(COc3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C22H20O6S/c1-15-2-9-19(10-3-15)29(26,27)14-17-6-4-16(5-7-17)13-28-18-8-11-20(22(24)25)21(23)12-18/h2-12,23H,13-14H2,1H3,(H,24,25)
InChIKeySGUQAKDLAHLLDL-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.95
Rot. Bonds7

About 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid

2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid (PubChem CID 19106206) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
PubChem CID19106206
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)Cc2ccc(COc3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C22H20O6S/c1-15-2-9-19(10-3-15)29(26,27)14-17-6-4-16(5-7-17)13-28-18-8-11-20(22(24)25)21(23)12-18/h2-12,23H,13-14H2,1H3,(H,24,25)
InChIKeySGUQAKDLAHLLDL-UHFFFAOYSA-N
XLogP3.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
2-hydroxy-4-[[4-(3-hydroxyphenyl)phenyl]methoxy]benzoic acid
CID 10449655
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
CID 19106015
1-[4-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]-2-(4-methylphenyl)ethanone
CID 91871423
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
CID 158646614
4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid
CID 143547167

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid (CID 19106206) is 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid is Cc1ccc(S(=O)(=O)Cc2ccc(COc3ccc(C(=O)O)c(O)c3)cc2)cc1.
What is the InChIKey of 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid?
The InChIKey is SGUQAKDLAHLLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c1-15-2-9-19(10-3-15)29(26,27)14-17-6-4-16(5-7-17)13-28-18-8-11-20(22(24)25)21(23)12-18/h2-12,23H,13-14H2,1H3,(H,24,25).
What are the key properties of 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid?
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid has a molecular weight of 412.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid is sourced from PubChem (CID 19106206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).