2-(4-methylphenoxy)sulfinyloxybenzoic acid

C14H12O5S — CID 21129087

IUPAC2-(4-methylphenoxy)sulfinyloxybenzoic acid
SMILESCc1ccc(OS(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H12O5S/c1-10-6-8-11(9-7-10)18-20(17)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyNBSGNDPQIDQDMW-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.73
Rot. Bonds5

About 2-(4-methylphenoxy)sulfinyloxybenzoic acid

2-(4-methylphenoxy)sulfinyloxybenzoic acid (PubChem CID 21129087) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-(4-methylphenoxy)sulfinyloxybenzoic acid.

Molecular Properties

Compound Name2-(4-methylphenoxy)sulfinyloxybenzoic acid
PubChem CID21129087
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name2-(4-methylphenoxy)sulfinyloxybenzoic acid
SMILESCc1ccc(OS(=O)Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C14H12O5S/c1-10-6-8-11(9-7-10)18-20(17)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyNBSGNDPQIDQDMW-UHFFFAOYSA-N
XLogP2.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
phthalic acid;toluene
CID 174855044
(3-methylphenyl) (4-methylphenyl) sulfite
CID 174586791
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
2-methoxybenzoic acid;phenyl hydrogen carbonate
CID 66629291
2-(2-hydroxy-5-methylphenoxy)benzoic acid
CID 14221471
2-hydroxy-1-[2-(4-methylphenoxy)phenyl]prop-2-en-1-one
CID 141161669
ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
CID 87433563
2-[4-(4-methylphenyl)-4-oxobut-2-enoyl]oxybenzoic acid
CID 54536962
3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)sulfinyloxybenzoic acid?
The IUPAC name of 2-(4-methylphenoxy)sulfinyloxybenzoic acid (CID 21129087) is 2-(4-methylphenoxy)sulfinyloxybenzoic acid.
What is the SMILES notation for 2-(4-methylphenoxy)sulfinyloxybenzoic acid?
The canonical SMILES for 2-(4-methylphenoxy)sulfinyloxybenzoic acid is Cc1ccc(OS(=O)Oc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)sulfinyloxybenzoic acid?
The InChIKey is NBSGNDPQIDQDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c1-10-6-8-11(9-7-10)18-20(17)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenoxy)sulfinyloxybenzoic acid?
2-(4-methylphenoxy)sulfinyloxybenzoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)sulfinyloxybenzoic acid is sourced from PubChem (CID 21129087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).