(1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine

C11H20NO3PS — CID 130370610

IUPAC(1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine
SMILESCC(C)S(=O)(=O)C1C=C(P(C)(C)=O)C=C[C@H]1N
InChIInChI=1S/C11H20NO3PS/c1-8(2)17(14,15)11-7-9(16(3,4)13)5-6-10(11)12/h5-8,10-11H,12H2,1-4H3/t10-,11?/m1/s1
InChIKeyVCBUNAJTNHDRIQ-NFJWQWPMSA-N
MW277.33 g/mol
LogP1.58
Rot. Bonds3

About (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine

(1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine (PubChem CID 130370610) has the molecular formula C11H20NO3PS and a molecular weight of 277.33 g/mol. Its IUPAC name is (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine
PubChem CID130370610
Molecular FormulaC11H20NO3PS
Molecular Weight277.33 g/mol
Exact Mass277.09
IUPAC Name(1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine
SMILESCC(C)S(=O)(=O)C1C=C(P(C)(C)=O)C=C[C@H]1N
InChIInChI=1S/C11H20NO3PS/c1-8(2)17(14,15)11-7-9(16(3,4)13)5-6-10(11)12/h5-8,10-11H,12H2,1-4H3/t10-,11?/m1/s1
InChIKeyVCBUNAJTNHDRIQ-NFJWQWPMSA-N
XLogP1.58
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine (CID 130370610) is (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine is CC(C)S(=O)(=O)C1C=C(P(C)(C)=O)C=C[C@H]1N.
What is the InChIKey of (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine?
The InChIKey is VCBUNAJTNHDRIQ-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H20NO3PS/c1-8(2)17(14,15)11-7-9(16(3,4)13)5-6-10(11)12/h5-8,10-11H,12H2,1-4H3/t10-,11?/m1/s1.
What are the key properties of (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine?
(1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine has a molecular weight of 277.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-dimethylphosphoryl-6-propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 130370610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).