sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate

C9H15NaO4S — CID 24797634

IUPACsodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate
SMILESCC1=CC(C)C(C(O)S(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C9H16O4S.Na/c1-6-3-4-8(7(2)5-6)9(10)14(11,12)13;/h5,7-10H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyIFVPKROZTFQNQI-UHFFFAOYSA-M
MW242.27 g/mol
LogP-2.15
Rot. Bonds2

About sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate

sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate (PubChem CID 24797634) has the molecular formula C9H15NaO4S and a molecular weight of 242.27 g/mol. Its IUPAC name is sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate
PubChem CID24797634
Molecular FormulaC9H15NaO4S
Molecular Weight242.27 g/mol
Exact Mass242.06
IUPAC Namesodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate
SMILESCC1=CC(C)C(C(O)S(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C9H16O4S.Na/c1-6-3-4-8(7(2)5-6)9(10)14(11,12)13;/h5,7-10H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyIFVPKROZTFQNQI-UHFFFAOYSA-M
XLogP-2.15
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate?
The IUPAC name of sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate (CID 24797634) is sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate is CC1=CC(C)C(C(O)S(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate?
The InChIKey is IFVPKROZTFQNQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O4S.Na/c1-6-3-4-8(7(2)5-6)9(10)14(11,12)13;/h5,7-10H,3-4H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate?
sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate has a molecular weight of 242.27 g/mol, XLogP of -2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,4-dimethylcyclohex-3-en-1-yl)-hydroxymethanesulfonate is sourced from PubChem (CID 24797634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).