(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid

C10H18O5S — CID 141174527

IUPAC(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid
SMILESCCCOC(=O)C1C(CS(=O)(=O)O)C1(C)C
InChIInChI=1S/C10H18O5S/c1-4-5-15-9(11)8-7(10(8,2)3)6-16(12,13)14/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyVTHOYPUVKSUGQW-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.10
Rot. Bonds5

About (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid

(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid (PubChem CID 141174527) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid.

Molecular Properties

Compound Name(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid
PubChem CID141174527
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid
SMILESCCCOC(=O)C1C(CS(=O)(=O)O)C1(C)C
InChIInChI=1S/C10H18O5S/c1-4-5-15-9(11)8-7(10(8,2)3)6-16(12,13)14/h7-8H,4-6H2,1-3H3,(H,12,13,14)
InChIKeyVTHOYPUVKSUGQW-UHFFFAOYSA-N
XLogP1.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922170
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate
CID 66922160
sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate
CID 87423757
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232438
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
ethyl 2,2-dimethyl-3-propoxycyclopropane-1-carboxylate
CID 139939007
trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate
CID 91717041
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
2,2-dimethyl-3-(propoxymethyl)cyclopropane-1-carboxylic acid
CID 13457411
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid?
The IUPAC name of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid (CID 141174527) is (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid.
What is the SMILES notation for (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid?
The canonical SMILES for (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid is CCCOC(=O)C1C(CS(=O)(=O)O)C1(C)C.
What is the InChIKey of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid?
The InChIKey is VTHOYPUVKSUGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-4-5-15-9(11)8-7(10(8,2)3)6-16(12,13)14/h7-8H,4-6H2,1-3H3,(H,12,13,14).
What are the key properties of (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid?
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid is sourced from PubChem (CID 141174527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).