(4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid

C7H7IN2O4S — CID 170352505

IUPAC(4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid
SMILESCS(=O)(=O)N(C(=O)O)c1cc(I)ccn1
InChIInChI=1S/C7H7IN2O4S/c1-15(13,14)10(7(11)12)6-4-5(8)2-3-9-6/h2-4H,1H3,(H,11,12)
InChIKeyPDRUPAMISKECQF-UHFFFAOYSA-N
MW342.11 g/mol
LogP1.13
Rot. Bonds2

About (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid

(4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid (PubChem CID 170352505) has the molecular formula C7H7IN2O4S and a molecular weight of 342.11 g/mol. Its IUPAC name is (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid.

Molecular Properties

Compound Name(4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid
PubChem CID170352505
Molecular FormulaC7H7IN2O4S
Molecular Weight342.11 g/mol
Exact Mass341.92
IUPAC Name(4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid
SMILESCS(=O)(=O)N(C(=O)O)c1cc(I)ccn1
InChIInChI=1S/C7H7IN2O4S/c1-15(13,14)10(7(11)12)6-4-5(8)2-3-9-6/h2-4H,1H3,(H,11,12)
InChIKeyPDRUPAMISKECQF-UHFFFAOYSA-N
XLogP1.13
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid?
The IUPAC name of (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid (CID 170352505) is (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid.
What is the SMILES notation for (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid?
The canonical SMILES for (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid is CS(=O)(=O)N(C(=O)O)c1cc(I)ccn1.
What is the InChIKey of (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid?
The InChIKey is PDRUPAMISKECQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O4S/c1-15(13,14)10(7(11)12)6-4-5(8)2-3-9-6/h2-4H,1H3,(H,11,12).
What are the key properties of (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid?
(4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid has a molecular weight of 342.11 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2-pyridinyl)-methylsulfonylcarbamic acid is sourced from PubChem (CID 170352505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).