5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid

C20H20O7S2 — CID 163817680

IUPAC5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)C2=CC=C(Oc3ccc(C)c(S(=O)(=O)O)c3)CC2)cc1
InChIInChI=1S/C20H20O7S2/c1-14-3-4-17(13-20(14)29(23,24)25)27-16-7-11-19(12-8-16)28(21,22)18-9-5-15(26-2)6-10-18/h3-7,9-11,13H,8,12H2,1-2H3,(H,23,24,25)
InChIKeyNSSKFIJWLGFJBC-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.66
Rot. Bonds6

About 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid

5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid (PubChem CID 163817680) has the molecular formula C20H20O7S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid
PubChem CID163817680
Molecular FormulaC20H20O7S2
Molecular Weight436.51 g/mol
Exact Mass436.07
IUPAC Name5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)C2=CC=C(Oc3ccc(C)c(S(=O)(=O)O)c3)CC2)cc1
InChIInChI=1S/C20H20O7S2/c1-14-3-4-17(13-20(14)29(23,24)25)27-16-7-11-19(12-8-16)28(21,22)18-9-5-15(26-2)6-10-18/h3-7,9-11,13H,8,12H2,1-2H3,(H,23,24,25)
InChIKeyNSSKFIJWLGFJBC-UHFFFAOYSA-N
XLogP3.66
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid?
The IUPAC name of 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid (CID 163817680) is 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid is COc1ccc(S(=O)(=O)C2=CC=C(Oc3ccc(C)c(S(=O)(=O)O)c3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid?
The InChIKey is NSSKFIJWLGFJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7S2/c1-14-3-4-17(13-20(14)29(23,24)25)27-16-7-11-19(12-8-16)28(21,22)18-9-5-15(26-2)6-10-18/h3-7,9-11,13H,8,12H2,1-2H3,(H,23,24,25).
What are the key properties of 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid?
5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid has a molecular weight of 436.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)sulfonylcyclohexa-1,3-dien-1-yl]oxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 163817680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).