sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate

C10H17NaO3S — CID 23709790

IUPACsodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate
SMILESCC(C)C1CC=C(CS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H18O3S.Na/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13;/h3,8,10H,4-7H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyPRBAQKOGDVWIMX-UHFFFAOYSA-M
MW240.30 g/mol
LogP-1.08
Rot. Bonds3

About sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate

sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate (PubChem CID 23709790) has the molecular formula C10H17NaO3S and a molecular weight of 240.30 g/mol. Its IUPAC name is sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate.

Molecular Properties

Compound Namesodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate
PubChem CID23709790
Molecular FormulaC10H17NaO3S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Namesodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate
SMILESCC(C)C1CC=C(CS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H18O3S.Na/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13;/h3,8,10H,4-7H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyPRBAQKOGDVWIMX-UHFFFAOYSA-M
XLogP-1.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-propan-2-ylcyclohexen-1-yl)methanesulfonate?
The IUPAC name of sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate (CID 23709790) is sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate.
What is the SMILES notation for sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate?
The canonical SMILES for sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate is CC(C)C1CC=C(CS(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate?
The InChIKey is PRBAQKOGDVWIMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O3S.Na/c1-8(2)10-5-3-9(4-6-10)7-14(11,12)13;/h3,8,10H,4-7H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate?
sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate has a molecular weight of 240.30 g/mol, XLogP of -1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-propan-2-ylcyclohexen-1-yl)methanesulfonate is sourced from PubChem (CID 23709790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).