2-(2-methylphenyl)sulfonylethyl hydrogen sulfite

C9H12O5S2 — CID 143598244

IUPAC2-(2-methylphenyl)sulfonylethyl hydrogen sulfite
SMILESCc1ccccc1S(=O)(=O)CCOS(=O)O
InChIInChI=1S/C9H12O5S2/c1-8-4-2-3-5-9(8)16(12,13)7-6-14-15(10)11/h2-5H,6-7H2,1H3,(H,10,11)
InChIKeyXCMQZFZMEIFSTH-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.92
Rot. Bonds5

About 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite

2-(2-methylphenyl)sulfonylethyl hydrogen sulfite (PubChem CID 143598244) has the molecular formula C9H12O5S2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfonylethyl hydrogen sulfite
PubChem CID143598244
Molecular FormulaC9H12O5S2
Molecular Weight264.32 g/mol
Exact Mass264.01
IUPAC Name2-(2-methylphenyl)sulfonylethyl hydrogen sulfite
SMILESCc1ccccc1S(=O)(=O)CCOS(=O)O
InChIInChI=1S/C9H12O5S2/c1-8-4-2-3-5-9(8)16(12,13)7-6-14-15(10)11/h2-5H,6-7H2,1H3,(H,10,11)
InChIKeyXCMQZFZMEIFSTH-UHFFFAOYSA-N
XLogP0.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylphenyl)sulfonylhexan-2-one
CID 64638073
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
1-(4-fluorophenyl)-3-(2-methylphenyl)sulfonylpropan-1-one
CID 64635414
1-(6-bromohexylsulfonyl)-2-methylbenzene
CID 67518368
2-(2-methylphenyl)sulfonylacetamide
CID 47361891
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid
CID 57210121
2-methylbenzenesulfonic acid
CID 6925
2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
CID 88736632
CID 88736632
2-(2-methylphenyl)sulfonyl-1-phenylethanone
CID 53400632
ethane;2-methylbenzenesulfonic acid
CID 54049338

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite?
The IUPAC name of 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite (CID 143598244) is 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite.
What is the SMILES notation for 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite?
The canonical SMILES for 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite is Cc1ccccc1S(=O)(=O)CCOS(=O)O.
What is the InChIKey of 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite?
The InChIKey is XCMQZFZMEIFSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S2/c1-8-4-2-3-5-9(8)16(12,13)7-6-14-15(10)11/h2-5H,6-7H2,1H3,(H,10,11).
What are the key properties of 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite?
2-(2-methylphenyl)sulfonylethyl hydrogen sulfite has a molecular weight of 264.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfonylethyl hydrogen sulfite is sourced from PubChem (CID 143598244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).