butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

C11H23NO7S2 — CID 87377360

IUPACbutane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.CCCCS(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C4H10O3S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3-4-8(5,6)7/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2-4H2,1H3,(H,5,6,7)
InChIKeyLAYQTRAWWIZCNI-UHFFFAOYSA-N
MW345.44 g/mol
LogP0.63
Rot. Bonds7

About butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 87377360) has the molecular formula C11H23NO7S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namebutane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID87377360
Molecular FormulaC11H23NO7S2
Molecular Weight345.44 g/mol
Exact Mass345.09
IUPAC Namebutane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.CCCCS(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C4H10O3S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3-4-8(5,6)7/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2-4H2,1H3,(H,5,6,7)
InChIKeyLAYQTRAWWIZCNI-UHFFFAOYSA-N
XLogP0.63
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87837831
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
2-methyl-2-(prop-2-enoylamino)hexane-1,6-disulfonic acid
CID 91155152
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 87377360) is butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(C)CS(=O)(=O)O.CCCCS(=O)(=O)O.
What is the InChIKey of butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is LAYQTRAWWIZCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C4H10O3S/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-3-4-8(5,6)7/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 345.44 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 87377360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).