2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid

C12H21NO4S — CID 11196630

IUPAC2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid
SMILESCC(=O)NC(C)(CS(=O)(=O)O)[C@H]1CC=C(C)CC1
InChIInChI=1S/C12H21NO4S/c1-9-4-6-11(7-5-9)12(3,13-10(2)14)8-18(15,16)17/h4,11H,5-8H2,1-3H3,(H,13,14)(H,15,16,17)/t11-,12?/m0/s1
InChIKeyKNNGCZVEMOLORW-PXYINDEMSA-N
MW275.37 g/mol
LogP1.52
Rot. Bonds4

About 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid

2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid (PubChem CID 11196630) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid
PubChem CID11196630
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid
SMILESCC(=O)NC(C)(CS(=O)(=O)O)[C@H]1CC=C(C)CC1
InChIInChI=1S/C12H21NO4S/c1-9-4-6-11(7-5-9)12(3,13-10(2)14)8-18(15,16)17/h4,11H,5-8H2,1-3H3,(H,13,14)(H,15,16,17)/t11-,12?/m0/s1
InChIKeyKNNGCZVEMOLORW-PXYINDEMSA-N
XLogP1.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid?
The IUPAC name of 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid (CID 11196630) is 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid is CC(=O)NC(C)(CS(=O)(=O)O)[C@H]1CC=C(C)CC1.
What is the InChIKey of 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid?
The InChIKey is KNNGCZVEMOLORW-PXYINDEMSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9-4-6-11(7-5-9)12(3,13-10(2)14)8-18(15,16)17/h4,11H,5-8H2,1-3H3,(H,13,14)(H,15,16,17)/t11-,12?/m0/s1.
What are the key properties of 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid?
2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid has a molecular weight of 275.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[(1R)-4-methylcyclohex-3-en-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 11196630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).