amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene

C37H55N3O10S3 — CID 158868941

IUPACamino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene
SMILESC/C=C/c1cc(C)ccc1CS(=O)(=O)ON.C/C=C/c1ccccc1CS(=O)(=O)ON.C=CCOCC(C)CS(=O)(=O)ON.CC(C)c1ccccc1
InChIInChI=1S/C11H15NO3S.C10H13NO3S.C9H12.C7H15NO4S/c1-3-4-10-7-9(2)5-6-11(10)8-16(13,14)15-12;1-2-5-9-6-3-4-7-10(9)8-15(12,13)14-11;1-8(2)9-6-4-3-5-7-9;1-3-4-11-5-7(2)6-13(9,10)12-8/h3-7H,8,12H2,1-2H3;2-7H,8,11H2,1H3;3-8H,1-2H3;3,7H,1,4-6,8H2,2H3/b4-3+;5-2+;;
InChIKeyJBPGJDBGQLMIOS-QKCHTAJRSA-N
MW798.06 g/mol
LogP6.04
Rot. Bonds16

About amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene

amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene (PubChem CID 158868941) has the molecular formula C37H55N3O10S3 and a molecular weight of 798.06 g/mol. Its IUPAC name is amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene.

Molecular Properties

Compound Nameamino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene
PubChem CID158868941
Molecular FormulaC37H55N3O10S3
Molecular Weight798.06 g/mol
Exact Mass797.30
IUPAC Nameamino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene
SMILESC/C=C/c1cc(C)ccc1CS(=O)(=O)ON.C/C=C/c1ccccc1CS(=O)(=O)ON.C=CCOCC(C)CS(=O)(=O)ON.CC(C)c1ccccc1
InChIInChI=1S/C11H15NO3S.C10H13NO3S.C9H12.C7H15NO4S/c1-3-4-10-7-9(2)5-6-11(10)8-16(13,14)15-12;1-2-5-9-6-3-4-7-10(9)8-15(12,13)14-11;1-8(2)9-6-4-3-5-7-9;1-3-4-11-5-7(2)6-13(9,10)12-8/h3-7H,8,12H2,1-2H3;2-7H,8,11H2,1H3;3-8H,1-2H3;3,7H,1,4-6,8H2,2H3/b4-3+;5-2+;;
InChIKeyJBPGJDBGQLMIOS-QKCHTAJRSA-N
XLogP6.04
TPSA217.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.06
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate
CID 158868942
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CID 158671969
2-(2-prop-1-enylphenoxy)but-3-enyl 4-methylbenzenesulfonate
CID 72830032
3-(chloromethyl)-1-prop-2-enylsulfonylindole;cumene
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1-[(4-methylphenyl)sulfonylmethyl]-2-[(E)-2-phenylethenyl]benzene
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4-methyl-5-(2-prop-1-enylphenyl)pentanoic acid
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2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethanamine
CID 43100574
8-[4-methyl-2-[(Z)-prop-1-enyl]phenyl]octanoic acid
CID 139585985
methyl 2-[[amino-(2-benzoyl-5-methylphenyl)methyl]-prop-2-enylsulfonylamino]prop-2-enoate
CID 174389226
ethane;2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene
CID 172609650
[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate
CID 130303257
5-methyl-2-(2-prop-1-enylphenoxy)benzoic acid
CID 76996043

Frequently Asked Questions

What is the IUPAC name of amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene?
The IUPAC name of amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene (CID 158868941) is amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene.
What is the SMILES notation for amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene?
The canonical SMILES for amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene is C/C=C/c1cc(C)ccc1CS(=O)(=O)ON.C/C=C/c1ccccc1CS(=O)(=O)ON.C=CCOCC(C)CS(=O)(=O)ON.CC(C)c1ccccc1.
What is the InChIKey of amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene?
The InChIKey is JBPGJDBGQLMIOS-QKCHTAJRSA-N. The full InChI is InChI=1S/C11H15NO3S.C10H13NO3S.C9H12.C7H15NO4S/c1-3-4-10-7-9(2)5-6-11(10)8-16(13,14)15-12;1-2-5-9-6-3-4-7-10(9)8-15(12,13)14-11;1-8(2)9-6-4-3-5-7-9;1-3-4-11-5-7(2)6-13(9,10)12-8/h3-7H,8,12H2,1-2H3;2-7H,8,11H2,1H3;3-8H,1-2H3;3,7H,1,4-6,8H2,2H3/b4-3+;5-2+;;.
What are the key properties of amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene?
amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene has a molecular weight of 798.06 g/mol, XLogP of 6.04, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methyl-3-prop-2-enoxypropane-1-sulfonate;amino [4-methyl-2-[(E)-prop-1-enyl]phenyl]methanesulfonate;amino [2-[(E)-prop-1-enyl]phenyl]methanesulfonate;cumene is sourced from PubChem (CID 158868941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).