4-cyclohexylbutane-2-sulfonic acid

C10H20O3S — CID 88555201

IUPAC4-cyclohexylbutane-2-sulfonic acid
SMILESCC(CCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H20O3S/c1-9(14(11,12)13)7-8-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,11,12,13)
InChIKeyTUHWSVPEAZFWQU-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.62
Rot. Bonds4

About 4-cyclohexylbutane-2-sulfonic acid

4-cyclohexylbutane-2-sulfonic acid (PubChem CID 88555201) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 4-cyclohexylbutane-2-sulfonic acid.

Molecular Properties

Compound Name4-cyclohexylbutane-2-sulfonic acid
PubChem CID88555201
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name4-cyclohexylbutane-2-sulfonic acid
SMILESCC(CCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H20O3S/c1-9(14(11,12)13)7-8-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,11,12,13)
InChIKeyTUHWSVPEAZFWQU-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-5-methylsulfonylpentan-3-amine
CID 115848165
(2R,3R,4S)-4-amino-6-cyclohexyl-1-propan-2-ylsulfonylhexane-2,3-diol
CID 18632652
1,5-dicyclohexylpentan-3-ol
CID 56981010
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoic acid
CID 59765420
(2S)-2-amino-N-(4-cyclohexylbutan-2-yl)-3-methylbutanamide
CID 119327911
4-amino-N-(4-cyclohexylbutan-2-yl)pentanamide
CID 120562906
ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
(2S)-2-amino-4-cyclohexylbutan-1-ol
CID 11447105
5-cyclohexyl-2-methylpent-1-en-3-amine
CID 105005114
3-cyclohexyl-N,N-di(propan-2-yl)propanamide
CID 4560477
tetradecane-2,13-disulfonic acid
CID 155491142

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutane-2-sulfonic acid?
The IUPAC name of 4-cyclohexylbutane-2-sulfonic acid (CID 88555201) is 4-cyclohexylbutane-2-sulfonic acid.
What is the SMILES notation for 4-cyclohexylbutane-2-sulfonic acid?
The canonical SMILES for 4-cyclohexylbutane-2-sulfonic acid is CC(CCC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 4-cyclohexylbutane-2-sulfonic acid?
The InChIKey is TUHWSVPEAZFWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-9(14(11,12)13)7-8-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,11,12,13).
What are the key properties of 4-cyclohexylbutane-2-sulfonic acid?
4-cyclohexylbutane-2-sulfonic acid has a molecular weight of 220.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutane-2-sulfonic acid is sourced from PubChem (CID 88555201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).