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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Related Compounds

[(4S)-4-propan-2-ylcyclohexen-1-yl]methanesulfonic acid
CID 18598617
1,3,5-Triisopropylbenzenesulfonyl chloride
CID 21401940
1-(2-Methylcyclohex-3-en-1-yl)propane-2-sulfinic acid
CID 12481551
{(1s,5r)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanesulfonic acid
CID 132278331
(4-Propan-2-ylcyclohexen-1-yl)methanesulfonic acid
CID 20227020
2-Methyl-5-propan-2-ylcyclohex-2-ene-1-sulfonic acid
CID 20227022
4-Methyl-1-propan-2-ylcyclohex-3-ene-1-sulfonic acid
CID 20575055
1-methanesulfonyl-4-(R)-methyl-8-methylnon-7-ene
CID 22861489
1-methanesulfonyl-4-(S)-methyl-8-methylnon-7-ene
CID 22861490
(3R,4S)-3,4,8-trimethylnon-7-ene-1-sulfonic acid
CID 22872578
2,6-Dimethyl-9-methylsulfonylnon-2-ene
CID 23295901
(-) Sodium(4S)-p-menth-1-ene-7-sulfonate
CID 23696841

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).