CID 91224106

C8H9O3S- — CID 91224106

IUPAC—
SMILES[CH2-]c1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C8H9O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1H2,2H3,(H,9,10,11)/q-1
InChIKeyZMILTIFFYDQTHF-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.42
Rot. Bonds1

About CID 91224106

CID 91224106 (PubChem CID 91224106) has the molecular formula C8H9O3S- and a molecular weight of 185.22 g/mol.

Molecular Properties

Compound NameCID 91224106
PubChem CID91224106
Molecular FormulaC8H9O3S-
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name—
SMILES[CH2-]c1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C8H9O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1H2,2H3,(H,9,10,11)/q-1
InChIKeyZMILTIFFYDQTHF-UHFFFAOYSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
azane;4-hydroxy-6-methylbenzene-1,3-disulfonic acid
CID 146681212
4-chloro-2,5-dimethylbenzenesulfonic acid
CID 14910662
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700

Frequently Asked Questions

What is the IUPAC name of CID 91224106?
The IUPAC name of CID 91224106 (CID 91224106) is not available.
What is the SMILES notation for CID 91224106?
The canonical SMILES for CID 91224106 is [CH2-]c1ccc(S(=O)(=O)O)c(C)c1.
What is the InChIKey of CID 91224106?
The InChIKey is ZMILTIFFYDQTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1H2,2H3,(H,9,10,11)/q-1.
What are the key properties of CID 91224106?
CID 91224106 has a molecular weight of 185.22 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91224106 is sourced from PubChem (CID 91224106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).