2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate

C7H17O3PS — CID 134897434

IUPAC2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate
SMILESCC(C)[P@@](C)CCOS(C)(=O)=O
InChIInChI=1S/C7H17O3PS/c1-7(2)11(3)6-5-10-12(4,8)9/h7H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyXWKBYDFHSTZIIG-NSHDSACASA-N
MW212.25 g/mol
LogP1.48
Rot. Bonds5

About 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate

2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate (PubChem CID 134897434) has the molecular formula C7H17O3PS and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate
PubChem CID134897434
Molecular FormulaC7H17O3PS
Molecular Weight212.25 g/mol
Exact Mass212.06
IUPAC Name2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate
SMILESCC(C)[P@@](C)CCOS(C)(=O)=O
InChIInChI=1S/C7H17O3PS/c1-7(2)11(3)6-5-10-12(4,8)9/h7H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyXWKBYDFHSTZIIG-NSHDSACASA-N
XLogP1.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
6-methylheptyl methanesulfonate
CID 59379076
3,3-difluoropropyl methanesulfonate
CID 150016360
[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate
CID 71609105
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796
2-(ethylamino)ethyl methanesulfonate
CID 89142204
3,7-dimethyloctyl methanesulfonate
CID 77230634
2-[[(2R,3R)-2,3-dihydroxy-4-(2-methylsulfonyloxyethylamino)butyl]amino]ethyl methanesulfonate
CID 6336301
ethanamine;propyl methanesulfonate
CID 91463182
3-methoxypropyl methanesulfonate
CID 11693963
4-methylsulfonyloxybut-2-ynyl methanesulfonate
CID 18019
2-cyclopropylpropyl methanesulfonate
CID 175959221

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate?
The IUPAC name of 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate (CID 134897434) is 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate?
The canonical SMILES for 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate is CC(C)[P@@](C)CCOS(C)(=O)=O.
What is the InChIKey of 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate?
The InChIKey is XWKBYDFHSTZIIG-NSHDSACASA-N. The full InChI is InChI=1S/C7H17O3PS/c1-7(2)11(3)6-5-10-12(4,8)9/h7H,5-6H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate?
2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate has a molecular weight of 212.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate is sourced from PubChem (CID 134897434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).