(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate

C14H18O3S — CID 134890858

IUPAC(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate
SMILESCC(C)(C)C(C#Cc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C14H18O3S/c1-14(2,3)13(17-18(4,15)16)11-10-12-8-6-5-7-9-12/h5-9,13H,1-4H3
InChIKeyVKSFBLOQGQQIDL-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.43
Rot. Bonds2

About (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate

(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate (PubChem CID 134890858) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate
PubChem CID134890858
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate
SMILESCC(C)(C)C(C#Cc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C14H18O3S/c1-14(2,3)13(17-18(4,15)16)11-10-12-8-6-5-7-9-12/h5-9,13H,1-4H3
InChIKeyVKSFBLOQGQQIDL-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
CID 10977247
[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
CID 10873062
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
(1,1-dichloro-4-phenylbut-1-en-3-yn-2-yl) methanesulfonate
CID 11162108
ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate
CID 10615521
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid
CID 70301010
N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide
CID 141489784
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate?
The IUPAC name of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate (CID 134890858) is (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate.
What is the SMILES notation for (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate?
The canonical SMILES for (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate is CC(C)(C)C(C#Cc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate?
The InChIKey is VKSFBLOQGQQIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2,3)13(17-18(4,15)16)11-10-12-8-6-5-7-9-12/h5-9,13H,1-4H3.
What are the key properties of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate?
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate has a molecular weight of 266.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate is sourced from PubChem (CID 134890858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).