(4-methylphenoxy)-oxomethanesulfinic acid

C8H8O4S — CID 91803827

IUPAC(4-methylphenoxy)-oxomethanesulfinic acid
SMILESCc1ccc(OC(=O)S(=O)O)cc1
InChIInChI=1S/C8H8O4S/c1-6-2-4-7(5-3-6)12-8(9)13(10)11/h2-5H,1H3,(H,10,11)
InChIKeyZEGREYWSRVFZEP-UHFFFAOYSA-N
MW200.22 g/mol
LogP1.72
Rot. Bonds1

About (4-methylphenoxy)-oxomethanesulfinic acid

(4-methylphenoxy)-oxomethanesulfinic acid (PubChem CID 91803827) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is (4-methylphenoxy)-oxomethanesulfinic acid.

Molecular Properties

Compound Name(4-methylphenoxy)-oxomethanesulfinic acid
PubChem CID91803827
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name(4-methylphenoxy)-oxomethanesulfinic acid
SMILESCc1ccc(OC(=O)S(=O)O)cc1
InChIInChI=1S/C8H8O4S/c1-6-2-4-7(5-3-6)12-8(9)13(10)11/h2-5H,1H3,(H,10,11)
InChIKeyZEGREYWSRVFZEP-UHFFFAOYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate
CID 91410517
(4-methylphenyl) acetate;zinc
CID 159589232
hydroxy (4-methylphenyl) carbonate
CID 142152558
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) methylsulfanylformate
CID 14404355
(4-methylphenyl) chlorosulfonylformate
CID 140999355
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of (4-methylphenoxy)-oxomethanesulfinic acid?
The IUPAC name of (4-methylphenoxy)-oxomethanesulfinic acid (CID 91803827) is (4-methylphenoxy)-oxomethanesulfinic acid.
What is the SMILES notation for (4-methylphenoxy)-oxomethanesulfinic acid?
The canonical SMILES for (4-methylphenoxy)-oxomethanesulfinic acid is Cc1ccc(OC(=O)S(=O)O)cc1.
What is the InChIKey of (4-methylphenoxy)-oxomethanesulfinic acid?
The InChIKey is ZEGREYWSRVFZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-6-2-4-7(5-3-6)12-8(9)13(10)11/h2-5H,1H3,(H,10,11).
What are the key properties of (4-methylphenoxy)-oxomethanesulfinic acid?
(4-methylphenoxy)-oxomethanesulfinic acid has a molecular weight of 200.22 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenoxy)-oxomethanesulfinic acid is sourced from PubChem (CID 91803827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).