3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate

C16H15N6O6S3- — CID 135165670

IUPAC3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc(S(=O)[O-])c2)c1-c1nn[nH]n1
InChIInChI=1S/C16H16N6O6S3/c17-31(27,28)15-13(30(25,26)11-7-18-8-11)5-4-12(14(15)16-19-21-22-20-16)9-2-1-3-10(6-9)29(23)24/h1-6,11,18H,7-8H2,(H,23,24)(H2,17,27,28)(H,19,20,21,22)/p-1
InChIKeyKCBYPLZRCKQPBU-UHFFFAOYSA-M
MW483.53 g/mol
LogP-0.84
Rot. Bonds6

About 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate

3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate (PubChem CID 135165670) has the molecular formula C16H15N6O6S3- and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate.

Molecular Properties

Compound Name3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate
PubChem CID135165670
Molecular FormulaC16H15N6O6S3-
Molecular Weight483.53 g/mol
Exact Mass483.02
IUPAC Name3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate
SMILESNS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc(S(=O)[O-])c2)c1-c1nn[nH]n1
InChIInChI=1S/C16H16N6O6S3/c17-31(27,28)15-13(30(25,26)11-7-18-8-11)5-4-12(14(15)16-19-21-22-20-16)9-2-1-3-10(6-9)29(23)24/h1-6,11,18H,7-8H2,(H,23,24)(H2,17,27,28)(H,19,20,21,22)/p-1
InChIKeyKCBYPLZRCKQPBU-UHFFFAOYSA-M
XLogP-0.84
TPSA200.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate?
The IUPAC name of 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate (CID 135165670) is 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate.
What is the SMILES notation for 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate?
The canonical SMILES for 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate is NS(=O)(=O)c1c(S(=O)(=O)C2CNC2)ccc(-c2cccc(S(=O)[O-])c2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate?
The InChIKey is KCBYPLZRCKQPBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N6O6S3/c17-31(27,28)15-13(30(25,26)11-7-18-8-11)5-4-12(14(15)16-19-21-22-20-16)9-2-1-3-10(6-9)29(23)24/h1-6,11,18H,7-8H2,(H,23,24)(H2,17,27,28)(H,19,20,21,22)/p-1.
What are the key properties of 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate?
3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate has a molecular weight of 483.53 g/mol, XLogP of -0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]benzenesulfinate is sourced from PubChem (CID 135165670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).