sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate

C10H17NaO6S — CID 87423757

IUPACsodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate
SMILESCCCOC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C10H18O6S.Na/c1-4-5-16-8(11)6-7(10(6,2)3)9(12)17(13,14)15;/h6-7,9,12H,4-5H2,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyREPPKMRITJFJJE-UHFFFAOYSA-M
MW288.30 g/mol
LogP-2.92
Rot. Bonds5

About sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate

sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate (PubChem CID 87423757) has the molecular formula C10H17NaO6S and a molecular weight of 288.30 g/mol. Its IUPAC name is sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate
PubChem CID87423757
Molecular FormulaC10H17NaO6S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Namesodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate
SMILESCCCOC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C10H18O6S.Na/c1-4-5-16-8(11)6-7(10(6,2)3)9(12)17(13,14)15;/h6-7,9,12H,4-5H2,1-3H3,(H,13,14,15);/q;+1/p-1
InChIKeyREPPKMRITJFJJE-UHFFFAOYSA-M
XLogP-2.92
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-2.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate
CID 87423762
sodium [2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]-hydroxymethanesulfonate
CID 87423595
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methanesulfonic acid
CID 141174527
propyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922170
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232438
ethyl 2,2-dimethyl-3-propoxycyclopropane-1-carboxylate
CID 139939007
trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
magnesium propyl carbonate
CID 22154995

Frequently Asked Questions

What is the IUPAC name of sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate (CID 87423757) is sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate is CCCOC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate?
The InChIKey is REPPKMRITJFJJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O6S.Na/c1-4-5-16-8(11)6-7(10(6,2)3)9(12)17(13,14)15;/h6-7,9,12H,4-5H2,1-3H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate?
sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate has a molecular weight of 288.30 g/mol, XLogP of -2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,2-dimethyl-3-propoxycarbonylcyclopropyl)-hydroxymethanesulfonate is sourced from PubChem (CID 87423757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).