(1,2-diformylcyclohexyl)-formylsulfamic acid

C9H13NO6S — CID 87762098

IUPAC(1,2-diformylcyclohexyl)-formylsulfamic acid
SMILESO=CC1CCCCC1(C=O)N(C=O)S(=O)(=O)O
InChIInChI=1S/C9H13NO6S/c11-5-8-3-1-2-4-9(8,6-12)10(7-13)17(14,15)16/h5-8H,1-4H2,(H,14,15,16)
InChIKeyIJWJGBQFZTWQDC-UHFFFAOYSA-N
MW263.27 g/mol
LogP-0.43
Rot. Bonds5

About (1,2-diformylcyclohexyl)-formylsulfamic acid

(1,2-diformylcyclohexyl)-formylsulfamic acid (PubChem CID 87762098) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is (1,2-diformylcyclohexyl)-formylsulfamic acid.

Molecular Properties

Compound Name(1,2-diformylcyclohexyl)-formylsulfamic acid
PubChem CID87762098
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name(1,2-diformylcyclohexyl)-formylsulfamic acid
SMILESO=CC1CCCCC1(C=O)N(C=O)S(=O)(=O)O
InChIInChI=1S/C9H13NO6S/c11-5-8-3-1-2-4-9(8,6-12)10(7-13)17(14,15)16/h5-8H,1-4H2,(H,14,15,16)
InChIKeyIJWJGBQFZTWQDC-UHFFFAOYSA-N
XLogP-0.43
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2-diformylcyclohexyl)-formylsulfamic acid?
The IUPAC name of (1,2-diformylcyclohexyl)-formylsulfamic acid (CID 87762098) is (1,2-diformylcyclohexyl)-formylsulfamic acid.
What is the SMILES notation for (1,2-diformylcyclohexyl)-formylsulfamic acid?
The canonical SMILES for (1,2-diformylcyclohexyl)-formylsulfamic acid is O=CC1CCCCC1(C=O)N(C=O)S(=O)(=O)O.
What is the InChIKey of (1,2-diformylcyclohexyl)-formylsulfamic acid?
The InChIKey is IJWJGBQFZTWQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S/c11-5-8-3-1-2-4-9(8,6-12)10(7-13)17(14,15)16/h5-8H,1-4H2,(H,14,15,16).
What are the key properties of (1,2-diformylcyclohexyl)-formylsulfamic acid?
(1,2-diformylcyclohexyl)-formylsulfamic acid has a molecular weight of 263.27 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diformylcyclohexyl)-formylsulfamic acid is sourced from PubChem (CID 87762098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).