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

C15H21NO4S — CID 3084964

IUPAC2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H13NO4S/c1-2-8-6-4-3-5-7-8;1-4-6(9)8-7(2,3)5-13(10,11)12/h2-7H,1H2;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChIKeyUHBZMSVSQFNVRN-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.28
Rot. Bonds5

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

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene (PubChem CID 3084964) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene
PubChem CID3084964
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H13NO4S/c1-2-8-6-4-3-5-7-8;1-4-6(9)8-7(2,3)5-13(10,11)12/h2-7H,1H2;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChIKeyUHBZMSVSQFNVRN-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene (CID 3084964) is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene is C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=Cc1ccccc1.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene?
The InChIKey is UHBZMSVSQFNVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H13NO4S/c1-2-8-6-4-3-5-7-8;1-4-6(9)8-7(2,3)5-13(10,11)12/h2-7H,1H2;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12).
What are the key properties of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene?
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene has a molecular weight of 311.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;styrene is sourced from PubChem (CID 3084964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).