4-ethylcyclohexane-1-sulfonate

C8H15O3S- — CID 140502765

IUPAC4-ethylcyclohexane-1-sulfonate
SMILESCCC1CCC(S(=O)(=O)[O-])CC1
InChIInChI=1S/C8H16O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/p-1
InChIKeyJABNAQCRWXPVIN-UHFFFAOYSA-M
MW191.27 g/mol
LogP1.50
Rot. Bonds2

About 4-ethylcyclohexane-1-sulfonate

4-ethylcyclohexane-1-sulfonate (PubChem CID 140502765) has the molecular formula C8H15O3S- and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-ethylcyclohexane-1-sulfonate.

Molecular Properties

Compound Name4-ethylcyclohexane-1-sulfonate
PubChem CID140502765
Molecular FormulaC8H15O3S-
Molecular Weight191.27 g/mol
Exact Mass191.07
IUPAC Name4-ethylcyclohexane-1-sulfonate
SMILESCCC1CCC(S(=O)(=O)[O-])CC1
InChIInChI=1S/C8H16O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/p-1
InChIKeyJABNAQCRWXPVIN-UHFFFAOYSA-M
XLogP1.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-methylsulfonylcycloheptane
CID 58832068
ethane;ethylcyclopropane
CID 91380076
azane;ethylcyclopropane
CID 20975579
3-ethylcyclopentane-1-sulfonic acid
CID 146965844
1-ethyl-4-methylcyclohexane;pentane
CID 159787850
ethanamine;ethylcyclopropane
CID 70018487
1-ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408
1,4-bis(4-ethylcyclohexyl)cyclohexane
CID 21015051
acetic acid;ethylcyclopropane
CID 175213909
propylsulfonylmethylcyclopropane
CID 20644601
1-ethyl-4-[(sulfamoylamino)methyl]cyclohexane
CID 112687372
ethylsulfonylcyclopropane
CID 12063392

Frequently Asked Questions

What is the IUPAC name of 4-ethylcyclohexane-1-sulfonate?
The IUPAC name of 4-ethylcyclohexane-1-sulfonate (CID 140502765) is 4-ethylcyclohexane-1-sulfonate.
What is the SMILES notation for 4-ethylcyclohexane-1-sulfonate?
The canonical SMILES for 4-ethylcyclohexane-1-sulfonate is CCC1CCC(S(=O)(=O)[O-])CC1.
What is the InChIKey of 4-ethylcyclohexane-1-sulfonate?
The InChIKey is JABNAQCRWXPVIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 4-ethylcyclohexane-1-sulfonate?
4-ethylcyclohexane-1-sulfonate has a molecular weight of 191.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylcyclohexane-1-sulfonate is sourced from PubChem (CID 140502765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).