4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide

C15H22O7S2 — CID 174681004

IUPAC4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide
SMILESCS(C)=O.Cc1ccc(C(=O)O)cc1C(=O)O.O=S1(=O)CCCC1
InChIInChI=1S/C9H8O4.C4H8O2S.C2H6OS/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;5-7(6)3-1-2-4-7;1-4(2)3/h2-4H,1H3,(H,10,11)(H,12,13);1-4H2;1-2H3
InChIKeyNYGHZWJCLPVCQQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.58
Rot. Bonds2

About 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide

4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide (PubChem CID 174681004) has the molecular formula C15H22O7S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide
PubChem CID174681004
Molecular FormulaC15H22O7S2
Molecular Weight378.47 g/mol
Exact Mass378.08
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide
SMILESCS(C)=O.Cc1ccc(C(=O)O)cc1C(=O)O.O=S1(=O)CCCC1
InChIInChI=1S/C9H8O4.C4H8O2S.C2H6OS/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;5-7(6)3-1-2-4-7;1-4(2)3/h2-4H,1H3,(H,10,11)(H,12,13);1-4H2;1-2H3
InChIKeyNYGHZWJCLPVCQQ-UHFFFAOYSA-N
XLogP1.58
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide (CID 174681004) is 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide is CS(C)=O.Cc1ccc(C(=O)O)cc1C(=O)O.O=S1(=O)CCCC1.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide?
The InChIKey is NYGHZWJCLPVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C4H8O2S.C2H6OS/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;5-7(6)3-1-2-4-7;1-4(2)3/h2-4H,1H3,(H,10,11)(H,12,13);1-4H2;1-2H3.
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide?
4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide has a molecular weight of 378.47 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide is sourced from PubChem (CID 174681004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).