cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate

C17H25O6PS — CID 102525678

IUPACcis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate
SMILESCOP(=O)(OC)[C@@]1(C(=O)OC(C)(C)C)C[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25O6PS/c1-12-7-9-13(10-8-12)25(20)14-11-17(14,24(19,21-5)22-6)15(18)23-16(2,3)4/h7-10,14H,11H2,1-6H3/t14-,17-,25?/m0/s1
InChIKeyDJDWHCQRSXQVJX-VCUATYFUSA-N
MW388.42 g/mol
LogP3.44
Rot. Bonds6

About cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate

cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate (PubChem CID 102525678) has the molecular formula C17H25O6PS and a molecular weight of 388.42 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate
PubChem CID102525678
Molecular FormulaC17H25O6PS
Molecular Weight388.42 g/mol
Exact Mass388.11
IUPAC Namecis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate
SMILESCOP(=O)(OC)[C@@]1(C(=O)OC(C)(C)C)C[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25O6PS/c1-12-7-9-13(10-8-12)25(20)14-11-17(14,24(19,21-5)22-6)15(18)23-16(2,3)4/h7-10,14H,11H2,1-6H3/t14-,17-,25?/m0/s1
InChIKeyDJDWHCQRSXQVJX-VCUATYFUSA-N
XLogP3.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate (CID 102525678) is cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate is COP(=O)(OC)[C@@]1(C(=O)OC(C)(C)C)C[C@@H]1S(=O)c1ccc(C)cc1.
What is the InChIKey of cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate?
The InChIKey is DJDWHCQRSXQVJX-VCUATYFUSA-N. The full InChI is InChI=1S/C17H25O6PS/c1-12-7-9-13(10-8-12)25(20)14-11-17(14,24(19,21-5)22-6)15(18)23-16(2,3)4/h7-10,14H,11H2,1-6H3/t14-,17-,25?/m0/s1.
What are the key properties of cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-1-dimethoxyphosphoryl-2-(4-methylphenyl)sulfinylcyclopropane-1-carboxylate is sourced from PubChem (CID 102525678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).