3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid

C15H20O5S — CID 174249446

IUPAC3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
SMILESCCC1(OC(=O)c2cccc(S(=O)(=O)O)c2)CCCCC1
InChIInChI=1S/C15H20O5S/c1-2-15(9-4-3-5-10-15)20-14(16)12-7-6-8-13(11-12)21(17,18)19/h6-8,11H,2-5,9-10H2,1H3,(H,17,18,19)
InChIKeyXGNZQGOUAARWER-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.20
Rot. Bonds4

About 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid

3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid (PubChem CID 174249446) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
PubChem CID174249446
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
SMILESCCC1(OC(=O)c2cccc(S(=O)(=O)O)c2)CCCCC1
InChIInChI=1S/C15H20O5S/c1-2-15(9-4-3-5-10-15)20-14(16)12-7-6-8-13(11-12)21(17,18)19/h6-8,11H,2-5,9-10H2,1H3,(H,17,18,19)
InChIKeyXGNZQGOUAARWER-UHFFFAOYSA-N
XLogP3.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
CID 123675780
(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
CID 126604209
3-propanoylbenzenesulfonic acid
CID 148597255
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
CID 87378552
CID 87378552
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
3-[(4-oxo-1-adamantyl)oxycarbonyl]benzenesulfonic acid
CID 90246339
sodium;3-acetylbenzenesulfonic acid;hydride
CID 173448787
3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
CID 87593722
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
CID 130398566

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid?
The IUPAC name of 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid (CID 174249446) is 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid is CCC1(OC(=O)c2cccc(S(=O)(=O)O)c2)CCCCC1.
What is the InChIKey of 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid?
The InChIKey is XGNZQGOUAARWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-2-15(9-4-3-5-10-15)20-14(16)12-7-6-8-13(11-12)21(17,18)19/h6-8,11H,2-5,9-10H2,1H3,(H,17,18,19).
What are the key properties of 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid?
3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid has a molecular weight of 312.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 174249446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).