ethyl 3-ethylbenzenesulfonate

C10H14O3S — CID 22762316

IUPACethyl 3-ethylbenzenesulfonate
SMILESCCOS(=O)(=O)c1cccc(CC)c1
InChIInChI=1S/C10H14O3S/c1-3-9-6-5-7-10(8-9)14(11,12)13-4-2/h5-8H,3-4H2,1-2H3
InChIKeyYHDVVQRWBHVCQR-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.97
Rot. Bonds4

About ethyl 3-ethylbenzenesulfonate

ethyl 3-ethylbenzenesulfonate (PubChem CID 22762316) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl 3-ethylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 3-ethylbenzenesulfonate
PubChem CID22762316
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Nameethyl 3-ethylbenzenesulfonate
SMILESCCOS(=O)(=O)c1cccc(CC)c1
InChIInChI=1S/C10H14O3S/c1-3-9-6-5-7-10(8-9)14(11,12)13-4-2/h5-8H,3-4H2,1-2H3
InChIKeyYHDVVQRWBHVCQR-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.97
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

2-methylpropyl 3-ethylbenzenesulfonate
CID 22436754
propan-2-yl 3-ethylbenzenesulfonate
CID 22436829
ethyl 3-fluorobenzenesulfonate
CID 15066297
propyl 3-propylbenzenesulfonate
CID 139720072
2-(3-ethylphenyl)sulfonylethanol
CID 71143156
ethyl naphthalene-2-sulfonate;iron
CID 87451141
N-cyclopropyl-3-ethylbenzenesulfonamide
CID 70914015
dibutyl benzene-1,3-disulfonate
CID 139702267
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
ethyl pyridine-3-sulfonate
CID 156789856
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
N-[2-(dimethylamino)ethyl]-3-ethyl-N-methylbenzenesulfonamide
CID 71155043

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylbenzenesulfonate?
The IUPAC name of ethyl 3-ethylbenzenesulfonate (CID 22762316) is ethyl 3-ethylbenzenesulfonate.
What is the SMILES notation for ethyl 3-ethylbenzenesulfonate?
The canonical SMILES for ethyl 3-ethylbenzenesulfonate is CCOS(=O)(=O)c1cccc(CC)c1.
What is the InChIKey of ethyl 3-ethylbenzenesulfonate?
The InChIKey is YHDVVQRWBHVCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-9-6-5-7-10(8-9)14(11,12)13-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethylbenzenesulfonate?
ethyl 3-ethylbenzenesulfonate has a molecular weight of 214.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylbenzenesulfonate is sourced from PubChem (CID 22762316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).