5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride

C9H8Cl2O6S — CID 88750516

IUPAC5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C9H8O4.Cl2O2S/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-5(2,3)4/h2-4H,1H3,(H,10,11)(H,12,13);
InChIKeyVNXOFKJRZFHOAD-UHFFFAOYSA-N
MW315.13 g/mol
LogP2.10
Rot. Bonds2

About 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride

5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride (PubChem CID 88750516) has the molecular formula C9H8Cl2O6S and a molecular weight of 315.13 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
PubChem CID88750516
Molecular FormulaC9H8Cl2O6S
Molecular Weight315.13 g/mol
Exact Mass313.94
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=S(=O)(Cl)Cl
InChIInChI=1S/C9H8O4.Cl2O2S/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-5(2,3)4/h2-4H,1H3,(H,10,11)(H,12,13);
InChIKeyVNXOFKJRZFHOAD-UHFFFAOYSA-N
XLogP2.10
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3-methyl-5-(methylcarbamoyl)benzoic acid
CID 147633553
3-methyl-5-(methylsulfamoyl)benzoic acid
CID 165450547
3-(1-ethoxyethenyl)-5-methylbenzoic acid
CID 165467871
methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
CID 174704003
cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid
CID 174411141
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
3-formyl-5-methylbenzoic acid
CID 19788173
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride (CID 88750516) is 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride is Cc1cc(C(=O)O)cc(C(=O)O)c1.O=S(=O)(Cl)Cl.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride?
The InChIKey is VNXOFKJRZFHOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.Cl2O2S/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-5(2,3)4/h2-4H,1H3,(H,10,11)(H,12,13);.
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride?
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride has a molecular weight of 315.13 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride is sourced from PubChem (CID 88750516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).