[(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid

C12H25O5PS — CID 86751718

IUPAC[(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid
SMILESC=C[C@H](CS(C)(=O)=O)C(C(C)C)(C(C)C)P(=O)(O)O
InChIInChI=1S/C12H25O5PS/c1-7-11(8-19(6,16)17)12(9(2)3,10(4)5)18(13,14)15/h7,9-11H,1,8H2,2-6H3,(H2,13,14,15)/t11-/m1/s1
InChIKeyQNICLQUPEWRTKP-LLVKDONJSA-N
MW312.37 g/mol
LogP2.06
Rot. Bonds7

About [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid

[(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid (PubChem CID 86751718) has the molecular formula C12H25O5PS and a molecular weight of 312.37 g/mol. Its IUPAC name is [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid
PubChem CID86751718
Molecular FormulaC12H25O5PS
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name[(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid
SMILESC=C[C@H](CS(C)(=O)=O)C(C(C)C)(C(C)C)P(=O)(O)O
InChIInChI=1S/C12H25O5PS/c1-7-11(8-19(6,16)17)12(9(2)3,10(4)5)18(13,14)15/h7,9-11H,1,8H2,2-6H3,(H2,13,14,15)/t11-/m1/s1
InChIKeyQNICLQUPEWRTKP-LLVKDONJSA-N
XLogP2.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methylsulfonylbut-1-ene
CID 134928134
2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
CID 23496741
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
(2S)-2-methyl-3-methylsulfonylpropanamide
CID 57086977
methyl(2,2,3-trimethylbutyl)phosphinic acid
CID 54072016
methylphosphonic acid;2-propan-2-ylsulfonylpropane
CID 87563498
tert-butyl N-[3-methyl-1-(1-methylsulfonylpropan-2-ylamino)butan-2-yl]carbamate
CID 103913962
(2S)-3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butan-1-ol
CID 79254407
3-(1-methylsulfonylpropan-2-ylamino)butanoic acid
CID 64642625
2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64630189
3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
CID 64630190

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid?
The IUPAC name of [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid (CID 86751718) is [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid.
What is the SMILES notation for [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid?
The canonical SMILES for [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid is C=C[C@H](CS(C)(=O)=O)C(C(C)C)(C(C)C)P(=O)(O)O.
What is the InChIKey of [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid?
The InChIKey is QNICLQUPEWRTKP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H25O5PS/c1-7-11(8-19(6,16)17)12(9(2)3,10(4)5)18(13,14)15/h7,9-11H,1,8H2,2-6H3,(H2,13,14,15)/t11-/m1/s1.
What are the key properties of [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid?
[(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid has a molecular weight of 312.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-methyl-4-(methylsulfonylmethyl)-3-propan-2-ylhex-5-en-3-yl]phosphonic acid is sourced from PubChem (CID 86751718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).