butan-2-yl cyclohexanesulfonate

C10H20O3S — CID 22436780

IUPACbutan-2-yl cyclohexanesulfonate
SMILESCCC(C)OS(=O)(=O)C1CCCCC1
InChIInChI=1S/C10H20O3S/c1-3-9(2)13-14(11,12)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyOCTQTMNGBVNHNM-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.46
Rot. Bonds4

About butan-2-yl cyclohexanesulfonate

butan-2-yl cyclohexanesulfonate (PubChem CID 22436780) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is butan-2-yl cyclohexanesulfonate.

Molecular Properties

Compound Namebutan-2-yl cyclohexanesulfonate
PubChem CID22436780
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Namebutan-2-yl cyclohexanesulfonate
SMILESCCC(C)OS(=O)(=O)C1CCCCC1
InChIInChI=1S/C10H20O3S/c1-3-9(2)13-14(11,12)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyOCTQTMNGBVNHNM-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl cyclopentanesulfonate
CID 22436828
CID 162116697
CID 162116697
ethyl 2-cyclohexylsulfonylbutanoate
CID 64660670
cyclohexylsulfonyloxymethanesulfonic acid
CID 54060038
cyclopentylsulfonyl ethaneperoxoate
CID 20509285
prop-2-enyl cycloheptanesulfonate
CID 174828700
tert-butyl cyclopentanesulfonate
CID 22436826
2-(cyclopentylsulfonylamino)-3-methylpentanoic acid
CID 105360683
N-(2-cyclohexylsulfonylethyl)propan-2-amine
CID 64676192
N-(1-bromobutan-2-yl)cyclohexanesulfonamide
CID 114298361
N-(2-ethylbutyl)cyclopentanesulfonamide
CID 115613328
N-cyclohexylbutane-2-sulfonamide
CID 59716186

Frequently Asked Questions

What is the IUPAC name of butan-2-yl cyclohexanesulfonate?
The IUPAC name of butan-2-yl cyclohexanesulfonate (CID 22436780) is butan-2-yl cyclohexanesulfonate.
What is the SMILES notation for butan-2-yl cyclohexanesulfonate?
The canonical SMILES for butan-2-yl cyclohexanesulfonate is CCC(C)OS(=O)(=O)C1CCCCC1.
What is the InChIKey of butan-2-yl cyclohexanesulfonate?
The InChIKey is OCTQTMNGBVNHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-3-9(2)13-14(11,12)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of butan-2-yl cyclohexanesulfonate?
butan-2-yl cyclohexanesulfonate has a molecular weight of 220.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl cyclohexanesulfonate is sourced from PubChem (CID 22436780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).