(4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate

C6H13NO7S2 — CID 90991903

IUPAC(4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate
SMILESCS(=O)(=O)OCCCC(N=O)OS(C)(=O)=O
InChIInChI=1S/C6H13NO7S2/c1-15(9,10)13-5-3-4-6(7-8)14-16(2,11)12/h6H,3-5H2,1-2H3
InChIKeyJFSRRSWKOVEPKO-UHFFFAOYSA-N
MW275.30 g/mol
LogP-0.19
Rot. Bonds8

About (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate

(4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate (PubChem CID 90991903) has the molecular formula C6H13NO7S2 and a molecular weight of 275.30 g/mol. Its IUPAC name is (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate.

Molecular Properties

Compound Name(4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate
PubChem CID90991903
Molecular FormulaC6H13NO7S2
Molecular Weight275.30 g/mol
Exact Mass275.01
IUPAC Name(4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate
SMILESCS(=O)(=O)OCCCC(N=O)OS(C)(=O)=O
InChIInChI=1S/C6H13NO7S2/c1-15(9,10)13-5-3-4-6(7-8)14-16(2,11)12/h6H,3-5H2,1-2H3
InChIKeyJFSRRSWKOVEPKO-UHFFFAOYSA-N
XLogP-0.19
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate?
The IUPAC name of (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate (CID 90991903) is (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate.
What is the SMILES notation for (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate?
The canonical SMILES for (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate is CS(=O)(=O)OCCCC(N=O)OS(C)(=O)=O.
What is the InChIKey of (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate?
The InChIKey is JFSRRSWKOVEPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO7S2/c1-15(9,10)13-5-3-4-6(7-8)14-16(2,11)12/h6H,3-5H2,1-2H3.
What are the key properties of (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate?
(4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate has a molecular weight of 275.30 g/mol, XLogP of -0.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyloxy-4-nitrosobutyl) methanesulfonate is sourced from PubChem (CID 90991903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).