azane;2-methyl-5-sulfohex-2-enoic acid

C7H15NO5S — CID 173156028

IUPACazane;2-methyl-5-sulfohex-2-enoic acid
SMILESCC(=CCC(C)S(=O)(=O)O)C(=O)O.N
InChIInChI=1S/C7H12O5S.H3N/c1-5(7(8)9)3-4-6(2)13(10,11)12;/h3,6H,4H2,1-2H3,(H,8,9)(H,10,11,12);1H3
InChIKeyLNOFXFAFKVJMRB-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.85
Rot. Bonds4

About azane;2-methyl-5-sulfohex-2-enoic acid

azane;2-methyl-5-sulfohex-2-enoic acid (PubChem CID 173156028) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is azane;2-methyl-5-sulfohex-2-enoic acid.

Molecular Properties

Compound Nameazane;2-methyl-5-sulfohex-2-enoic acid
PubChem CID173156028
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Nameazane;2-methyl-5-sulfohex-2-enoic acid
SMILESCC(=CCC(C)S(=O)(=O)O)C(=O)O.N
InChIInChI=1S/C7H12O5S.H3N/c1-5(7(8)9)3-4-6(2)13(10,11)12;/h3,6H,4H2,1-2H3,(H,8,9)(H,10,11,12);1H3
InChIKeyLNOFXFAFKVJMRB-UHFFFAOYSA-N
XLogP0.85
TPSA126.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
CID 173409624
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
5,5-bis(ethylamino)-2-methylpent-2-enoic acid
CID 91263561
2-methyl-6-sulfohex-2-enoic acid
CID 53446312
5-hydroxy-2-methyloct-2-enoic acid
CID 56988167
2,5-dimethyl-5-sulfohex-2-enoic acid
CID 173377204
2,5-dimethylheptadec-2-enoic acid
CID 54050790
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339

Frequently Asked Questions

What is the IUPAC name of azane;2-methyl-5-sulfohex-2-enoic acid?
The IUPAC name of azane;2-methyl-5-sulfohex-2-enoic acid (CID 173156028) is azane;2-methyl-5-sulfohex-2-enoic acid.
What is the SMILES notation for azane;2-methyl-5-sulfohex-2-enoic acid?
The canonical SMILES for azane;2-methyl-5-sulfohex-2-enoic acid is CC(=CCC(C)S(=O)(=O)O)C(=O)O.N.
What is the InChIKey of azane;2-methyl-5-sulfohex-2-enoic acid?
The InChIKey is LNOFXFAFKVJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S.H3N/c1-5(7(8)9)3-4-6(2)13(10,11)12;/h3,6H,4H2,1-2H3,(H,8,9)(H,10,11,12);1H3.
What are the key properties of azane;2-methyl-5-sulfohex-2-enoic acid?
azane;2-methyl-5-sulfohex-2-enoic acid has a molecular weight of 225.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methyl-5-sulfohex-2-enoic acid is sourced from PubChem (CID 173156028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).