4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate

C16H12O6S-2 — CID 19871378

IUPAC4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate
SMILESCc1c(C(=O)[O-])ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1C
InChIInChI=1S/C16H14O6S/c1-9-10(2)14(8-7-13(9)16(19)20)23(21,22)12-5-3-11(4-6-12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyOMPXVWAUARDUTD-UHFFFAOYSA-L
MW332.33 g/mol
LogP-0.14
Rot. Bonds4

About 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate

4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate (PubChem CID 19871378) has the molecular formula C16H12O6S-2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate.

Molecular Properties

Compound Name4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate
PubChem CID19871378
Molecular FormulaC16H12O6S-2
Molecular Weight332.33 g/mol
Exact Mass332.04
IUPAC Name4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate
SMILESCc1c(C(=O)[O-])ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1C
InChIInChI=1S/C16H14O6S/c1-9-10(2)14(8-7-13(9)16(19)20)23(21,22)12-5-3-11(4-6-12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyOMPXVWAUARDUTD-UHFFFAOYSA-L
XLogP-0.14
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzoic acid, 4-(phenylsulfonyl)-
CID 79322
4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthylthio)benzoic acid
CID 3025918
4,4'-Dicarboxydiphenyl Sulfone
CID 224167
8-((1-Carboxyethyl)thio)-1-naphthoic acid
CID 2946575
5,5-Dioxodibenzothiophene-2,8-dicarboxylic acid
CID 3579602
4-((5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)sulfonyl)benzoic acid
CID 3025935
Benzoic acid, o-(phenylsulfonyl)-
CID 42856
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
3'-(Methylsulfonyl)biphenyl-3-carboxylic acid
CID 53216614
9,10,10-Trioxo-7-propan-2-ylthioxanthene-3-carboxylic acid
CID 44531238
3-(1,2,3,4-Tetrahydronaphthalen-2-ylsulfonyl)benzoic acid
CID 134149262
4-((5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)sulfinyl)benzoic acid
CID 3025934

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate?
The IUPAC name of 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate (CID 19871378) is 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate.
What is the SMILES notation for 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate?
The canonical SMILES for 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate is Cc1c(C(=O)[O-])ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1C.
What is the InChIKey of 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate?
The InChIKey is OMPXVWAUARDUTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14O6S/c1-9-10(2)14(8-7-13(9)16(19)20)23(21,22)12-5-3-11(4-6-12)15(17)18/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-2.
What are the key properties of 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate?
4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate has a molecular weight of 332.33 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxylatophenyl)sulfonyl-2,3-dimethylbenzoate is sourced from PubChem (CID 19871378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).