2-(sulfinatoamino)oxycarbonylhex-1-ene

C7H12NO4S- — CID 174362559

IUPAC2-(sulfinatoamino)oxycarbonylhex-1-ene
SMILESC=C(CCCC)C(=O)ONS(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-3-4-5-6(2)7(9)12-8-13(10)11/h8H,2-5H2,1H3,(H,10,11)/p-1
InChIKeyXJEAXLRBQPOSAE-UHFFFAOYSA-M
MW206.24 g/mol
LogP0.57
Rot. Bonds6

About 2-(sulfinatoamino)oxycarbonylhex-1-ene

2-(sulfinatoamino)oxycarbonylhex-1-ene (PubChem CID 174362559) has the molecular formula C7H12NO4S- and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(sulfinatoamino)oxycarbonylhex-1-ene.

Molecular Properties

Compound Name2-(sulfinatoamino)oxycarbonylhex-1-ene
PubChem CID174362559
Molecular FormulaC7H12NO4S-
Molecular Weight206.24 g/mol
Exact Mass206.05
IUPAC Name2-(sulfinatoamino)oxycarbonylhex-1-ene
SMILESC=C(CCCC)C(=O)ONS(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-3-4-5-6(2)7(9)12-8-13(10)11/h8H,2-5H2,1H3,(H,10,11)/p-1
InChIKeyXJEAXLRBQPOSAE-UHFFFAOYSA-M
XLogP0.57
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

lead(2+);bis(2-methylidenehexanoate)
CID 88789371
carboxy 2-methylidenehexanoate
CID 170167153
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-9-[1-oxo-1-(sulfinatoamino)oxybutan-2-ylidene]tridecane
CID 54276186
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
2-methylidenehexaneperoxoic acid;prop-1-ene
CID 174973905
2-aminoethyl 2-methylidenehexanoate
CID 54444822
zinc bis(2-methylidenehexanoate)
CID 122669315
2-methylidene-N-sulfonylhexanamide
CID 88843016
1-oxo-1-(sulfinatoamino)oxyethane
CID 57283346
2-methylidenehexanoic acid;zinc
CID 174824467
2-methylidenehexanoyloxymethanesulfonic acid
CID 174638144

Frequently Asked Questions

What is the IUPAC name of 2-(sulfinatoamino)oxycarbonylhex-1-ene?
The IUPAC name of 2-(sulfinatoamino)oxycarbonylhex-1-ene (CID 174362559) is 2-(sulfinatoamino)oxycarbonylhex-1-ene.
What is the SMILES notation for 2-(sulfinatoamino)oxycarbonylhex-1-ene?
The canonical SMILES for 2-(sulfinatoamino)oxycarbonylhex-1-ene is C=C(CCCC)C(=O)ONS(=O)[O-].
What is the InChIKey of 2-(sulfinatoamino)oxycarbonylhex-1-ene?
The InChIKey is XJEAXLRBQPOSAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S/c1-3-4-5-6(2)7(9)12-8-13(10)11/h8H,2-5H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-(sulfinatoamino)oxycarbonylhex-1-ene?
2-(sulfinatoamino)oxycarbonylhex-1-ene has a molecular weight of 206.24 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfinatoamino)oxycarbonylhex-1-ene is sourced from PubChem (CID 174362559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).