1-chlorosulfonyloxy-1,1-diisocyanatopentane

C7H9ClN2O5S — CID 88710573

IUPAC1-chlorosulfonyloxy-1,1-diisocyanatopentane
SMILESCCCCC(N=C=O)(N=C=O)OS(=O)(=O)Cl
InChIInChI=1S/C7H9ClN2O5S/c1-2-3-4-7(9-5-11,10-6-12)15-16(8,13)14/h2-4H2,1H3
InChIKeyGTDQGMFRMQSLMQ-UHFFFAOYSA-N
MW268.68 g/mol
LogP1.00
Rot. Bonds7

About 1-chlorosulfonyloxy-1,1-diisocyanatopentane

1-chlorosulfonyloxy-1,1-diisocyanatopentane (PubChem CID 88710573) has the molecular formula C7H9ClN2O5S and a molecular weight of 268.68 g/mol. Its IUPAC name is 1-chlorosulfonyloxy-1,1-diisocyanatopentane.

Molecular Properties

Compound Name1-chlorosulfonyloxy-1,1-diisocyanatopentane
PubChem CID88710573
Molecular FormulaC7H9ClN2O5S
Molecular Weight268.68 g/mol
Exact Mass267.99
IUPAC Name1-chlorosulfonyloxy-1,1-diisocyanatopentane
SMILESCCCCC(N=C=O)(N=C=O)OS(=O)(=O)Cl
InChIInChI=1S/C7H9ClN2O5S/c1-2-3-4-7(9-5-11,10-6-12)15-16(8,13)14/h2-4H2,1H3
InChIKeyGTDQGMFRMQSLMQ-UHFFFAOYSA-N
XLogP1.00
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6,6-diisocyanatoundecane
CID 161043518
6,6-diisocyanatopentadecane
CID 141432192
2-isocyanato-2-methylpropane;octane
CID 19005108
5-butyl-1,5-diisocyanatononane
CID 87324424
1-chlorosulfonyloxybutane
CID 13310121
4-(diisocyanatomethyl)-4-ethyloctane
CID 141236958
1,1,1,7-tetraisocyanatododecane
CID 150641098
1-chlorosulfonyloxyoctane
CID 54334787
1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
CID 87981887
2-butyl-2,6-diisocyanatohexanoic acid
CID 88773929
[2-ethyl-2-(methylsulfonyloxymethyl)hexyl] methanesulfonate
CID 24843315
heptane;methylsulfonylmethane
CID 176706405

Frequently Asked Questions

What is the IUPAC name of 1-chlorosulfonyloxy-1,1-diisocyanatopentane?
The IUPAC name of 1-chlorosulfonyloxy-1,1-diisocyanatopentane (CID 88710573) is 1-chlorosulfonyloxy-1,1-diisocyanatopentane.
What is the SMILES notation for 1-chlorosulfonyloxy-1,1-diisocyanatopentane?
The canonical SMILES for 1-chlorosulfonyloxy-1,1-diisocyanatopentane is CCCCC(N=C=O)(N=C=O)OS(=O)(=O)Cl.
What is the InChIKey of 1-chlorosulfonyloxy-1,1-diisocyanatopentane?
The InChIKey is GTDQGMFRMQSLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O5S/c1-2-3-4-7(9-5-11,10-6-12)15-16(8,13)14/h2-4H2,1H3.
What are the key properties of 1-chlorosulfonyloxy-1,1-diisocyanatopentane?
1-chlorosulfonyloxy-1,1-diisocyanatopentane has a molecular weight of 268.68 g/mol, XLogP of 1.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorosulfonyloxy-1,1-diisocyanatopentane is sourced from PubChem (CID 88710573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).