1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole

C9H8N4O4S — CID 4103129

IUPAC1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole
SMILESCS(=O)(=O)c1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8N4O4S/c1-18(14,15)9-10-11-12-13(9)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5H2,1H3
InChIKeyBPZJPNNURHGQEA-UHFFFAOYSA-N
MW268.25 g/mol
LogP-0.21
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole

1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole (PubChem CID 4103129) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole
PubChem CID4103129
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole
SMILESCS(=O)(=O)c1nnnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8N4O4S/c1-18(14,15)9-10-11-12-13(9)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5H2,1H3
InChIKeyBPZJPNNURHGQEA-UHFFFAOYSA-N
XLogP-0.21
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole (CID 4103129) is 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole is CS(=O)(=O)c1nnnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole?
The InChIKey is BPZJPNNURHGQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c1-18(14,15)9-10-11-12-13(9)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole?
1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole has a molecular weight of 268.25 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-methylsulfonyltetrazole is sourced from PubChem (CID 4103129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).