4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid

C12H10N2O4S — CID 102974062

IUPAC4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O4S/c15-12(16)10-6-13-8-14-11(10)7-19(17,18)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)
InChIKeyBDGMACUZDACDET-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.15
Rot. Bonds4

About 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid

4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 102974062) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
PubChem CID102974062
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O4S/c15-12(16)10-6-13-8-14-11(10)7-19(17,18)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)
InChIKeyBDGMACUZDACDET-UHFFFAOYSA-N
XLogP1.15
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid (CID 102974062) is 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is BDGMACUZDACDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-12(16)10-6-13-8-14-11(10)7-19(17,18)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16).
What are the key properties of 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid?
4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).