[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid

C14H12O7S2 — CID 123996000

IUPAC[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid
SMILESCc1ccc(C(=O)S(=O)(=O)O)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H12O7S2/c1-10-7-8-12(14(15)22(16,17)18)13(9-10)21-23(19,20)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18)
InChIKeyRENWWWQKEVSLFK-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.79
Rot. Bonds4

About [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid

[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid (PubChem CID 123996000) has the molecular formula C14H12O7S2 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid.

Molecular Properties

Compound Name[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid
PubChem CID123996000
Molecular FormulaC14H12O7S2
Molecular Weight356.38 g/mol
Exact Mass356.00
IUPAC Name[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid
SMILESCc1ccc(C(=O)S(=O)(=O)O)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C14H12O7S2/c1-10-7-8-12(14(15)22(16,17)18)13(9-10)21-23(19,20)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18)
InChIKeyRENWWWQKEVSLFK-UHFFFAOYSA-N
XLogP1.79
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573
[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate
CID 141072840
4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid;ethane;methanamine
CID 91179025
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
CID 164811242
(4-methyl-2-phenylphenyl) hydrogen sulfate
CID 68929282
CID 172832432
CID 172832432
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid?
The IUPAC name of [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid (CID 123996000) is [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid.
What is the SMILES notation for [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid?
The canonical SMILES for [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid is Cc1ccc(C(=O)S(=O)(=O)O)c(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid?
The InChIKey is RENWWWQKEVSLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7S2/c1-10-7-8-12(14(15)22(16,17)18)13(9-10)21-23(19,20)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18).
What are the key properties of [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid?
[2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid has a molecular weight of 356.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyloxy)-4-methylphenyl]-oxomethanesulfonic acid is sourced from PubChem (CID 123996000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).