4-cyano-2-methyl-3-methylsulfonylbenzoic acid

C10H9NO4S — CID 68974813

IUPAC4-cyano-2-methyl-3-methylsulfonylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C#N)c1S(C)(=O)=O
InChIInChI=1S/C10H9NO4S/c1-6-8(10(12)13)4-3-7(5-11)9(6)16(2,14)15/h3-4H,1-2H3,(H,12,13)
InChIKeyRPMKTUJBSPPXNU-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.97
Rot. Bonds2

About 4-cyano-2-methyl-3-methylsulfonylbenzoic acid

4-cyano-2-methyl-3-methylsulfonylbenzoic acid (PubChem CID 68974813) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-cyano-2-methyl-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-cyano-2-methyl-3-methylsulfonylbenzoic acid
PubChem CID68974813
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name4-cyano-2-methyl-3-methylsulfonylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C#N)c1S(C)(=O)=O
InChIInChI=1S/C10H9NO4S/c1-6-8(10(12)13)4-3-7(5-11)9(6)16(2,14)15/h3-4H,1-2H3,(H,12,13)
InChIKeyRPMKTUJBSPPXNU-UHFFFAOYSA-N
XLogP0.97
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-cyano-2-methyl-3-methylsulfonylbenzoic acid (CID 68974813) is 4-cyano-2-methyl-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-cyano-2-methyl-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-cyano-2-methyl-3-methylsulfonylbenzoic acid is Cc1c(C(=O)O)ccc(C#N)c1S(C)(=O)=O.
What is the InChIKey of 4-cyano-2-methyl-3-methylsulfonylbenzoic acid?
The InChIKey is RPMKTUJBSPPXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-6-8(10(12)13)4-3-7(5-11)9(6)16(2,14)15/h3-4H,1-2H3,(H,12,13).
What are the key properties of 4-cyano-2-methyl-3-methylsulfonylbenzoic acid?
4-cyano-2-methyl-3-methylsulfonylbenzoic acid has a molecular weight of 239.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 68974813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).