sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate

C10H17NaO6S — CID 87423762

IUPACsodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate
SMILESCC(C)OC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C10H18O6S.Na/c1-5(2)16-8(11)6-7(10(6,3)4)9(12)17(13,14)15;/h5-7,9,12H,1-4H3,(H,13,14,15);/q;+1/p-1
InChIKeyZHCATIANTTZQTC-UHFFFAOYSA-M
MW288.30 g/mol
LogP-2.92
Rot. Bonds4

About sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate

sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate (PubChem CID 87423762) has the molecular formula C10H17NaO6S and a molecular weight of 288.30 g/mol. Its IUPAC name is sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate
PubChem CID87423762
Molecular FormulaC10H17NaO6S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Namesodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate
SMILESCC(C)OC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C10H18O6S.Na/c1-5(2)16-8(11)6-7(10(6,3)4)9(12)17(13,14)15;/h5-7,9,12H,1-4H3,(H,13,14,15);/q;+1/p-1
InChIKeyZHCATIANTTZQTC-UHFFFAOYSA-M
XLogP-2.92
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate (CID 87423762) is sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate is CC(C)OC(=O)C1C(C(O)S(=O)(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate?
The InChIKey is ZHCATIANTTZQTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O6S.Na/c1-5(2)16-8(11)6-7(10(6,3)4)9(12)17(13,14)15;/h5-7,9,12H,1-4H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate?
sodium (2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate has a molecular weight of 288.30 g/mol, XLogP of -2.92, 4 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-propan-2-yloxycarbonylcyclopropyl)-hydroxymethanesulfonate is sourced from PubChem (CID 87423762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).