2-methyl-2-methylsulfonyloxypent-3-ynoic acid

C7H10O5S — CID 87381935

IUPAC2-methyl-2-methylsulfonyloxypent-3-ynoic acid
SMILESCC#CC(C)(OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H10O5S/c1-4-5-7(2,6(8)9)12-13(3,10)11/h1-3H3,(H,8,9)
InChIKeyWRSHWCLLQRRWQC-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.17
Rot. Bonds3

About 2-methyl-2-methylsulfonyloxypent-3-ynoic acid

2-methyl-2-methylsulfonyloxypent-3-ynoic acid (PubChem CID 87381935) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyloxypent-3-ynoic acid.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyloxypent-3-ynoic acid
PubChem CID87381935
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name2-methyl-2-methylsulfonyloxypent-3-ynoic acid
SMILESCC#CC(C)(OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H10O5S/c1-4-5-7(2,6(8)9)12-13(3,10)11/h1-3H3,(H,8,9)
InChIKeyWRSHWCLLQRRWQC-UHFFFAOYSA-N
XLogP-0.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-2-prop-1-ynylpropanedioic acid
CID 71363098
2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid
CID 88549503
2-(2-carboxypropan-2-yloxysulfonyloxy)-2-methylpropanoic acid
CID 154088250
methyl 2,3,3-trimethylhex-4-ynoate
CID 58025224
2,2-bis(methylsulfonyl)propanedioic acid
CID 87228064
2,2-dimethylpropanoic acid
CID 87781698
2-chloroacetic acid;methylsulfonyl methanesulfonate
CID 87115787
2-methyl-2-(methylsulfonimidoyl)propanoic acid;hydrochloride
CID 154577330
2,3-dimethylhex-4-yn-3-yl acetate
CID 2753160
methyl 2-cyclopropyl-2-methylsulfonyloxypropanoate
CID 87567850
4-hydroperoxy-4-methylpent-2-yne
CID 134830649
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyloxypent-3-ynoic acid?
The IUPAC name of 2-methyl-2-methylsulfonyloxypent-3-ynoic acid (CID 87381935) is 2-methyl-2-methylsulfonyloxypent-3-ynoic acid.
What is the SMILES notation for 2-methyl-2-methylsulfonyloxypent-3-ynoic acid?
The canonical SMILES for 2-methyl-2-methylsulfonyloxypent-3-ynoic acid is CC#CC(C)(OS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-2-methylsulfonyloxypent-3-ynoic acid?
The InChIKey is WRSHWCLLQRRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-4-5-7(2,6(8)9)12-13(3,10)11/h1-3H3,(H,8,9).
What are the key properties of 2-methyl-2-methylsulfonyloxypent-3-ynoic acid?
2-methyl-2-methylsulfonyloxypent-3-ynoic acid has a molecular weight of 206.22 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyloxypent-3-ynoic acid is sourced from PubChem (CID 87381935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).