2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid

C10H10N4O4S — CID 66043770

IUPAC2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cccc(-c2nnnn2CC(=O)O)c1
InChIInChI=1S/C10H10N4O4S/c1-19(17,18)8-4-2-3-7(5-8)10-11-12-13-14(10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLKIOZNIEFHXHIH-UHFFFAOYSA-N
MW282.28 g/mol
LogP-0.17
Rot. Bonds4

About 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid

2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid (PubChem CID 66043770) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid
PubChem CID66043770
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cccc(-c2nnnn2CC(=O)O)c1
InChIInChI=1S/C10H10N4O4S/c1-19(17,18)8-4-2-3-7(5-8)10-11-12-13-14(10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLKIOZNIEFHXHIH-UHFFFAOYSA-N
XLogP-0.17
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid (CID 66043770) is 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid is CS(=O)(=O)c1cccc(-c2nnnn2CC(=O)O)c1.
What is the InChIKey of 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid?
The InChIKey is LKIOZNIEFHXHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c1-19(17,18)8-4-2-3-7(5-8)10-11-12-13-14(10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid?
2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid has a molecular weight of 282.28 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 66043770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).