butan-2-yl 2-ethylbenzenesulfonate

C12H18O3S — CID 139720074

IUPACbutan-2-yl 2-ethylbenzenesulfonate
SMILESCCc1ccccc1S(=O)(=O)OC(C)CC
InChIInChI=1S/C12H18O3S/c1-4-10(3)15-16(13,14)12-9-7-6-8-11(12)5-2/h6-10H,4-5H2,1-3H3
InChIKeyNSISMHRDHVLECN-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.75
Rot. Bonds5

About butan-2-yl 2-ethylbenzenesulfonate

butan-2-yl 2-ethylbenzenesulfonate (PubChem CID 139720074) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is butan-2-yl 2-ethylbenzenesulfonate.

Molecular Properties

Compound Namebutan-2-yl 2-ethylbenzenesulfonate
PubChem CID139720074
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Namebutan-2-yl 2-ethylbenzenesulfonate
SMILESCCc1ccccc1S(=O)(=O)OC(C)CC
InChIInChI=1S/C12H18O3S/c1-4-10(3)15-16(13,14)12-9-7-6-8-11(12)5-2/h6-10H,4-5H2,1-3H3
InChIKeyNSISMHRDHVLECN-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.75
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

1-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene
CID 87641988
1-butan-2-yloxy-2-ethylbenzene
CID 64763289
[(2S)-octan-2-yl] 2-methylbenzenesulfonate
CID 88517685
butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
2-hexan-3-yloxysulfonylbenzenesulfonic acid
CID 90416219
butan-2-yl 4-propylbenzenesulfonate
CID 139720076
1,2-bis(butan-2-yloxymethyl)benzene
CID 21285753
pentan-2-yl benzenesulfonate
CID 89440209
1-ethyl-2-(2-methylbutan-2-ylsulfonyl)benzene
CID 15026750
1-(2-ethylsulfonylphenyl)-N-methylpropan-2-amine
CID 63199723
1-ethyl-2-prop-2-ynylsulfonylbenzene
CID 82368760
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-ethylbenzenesulfonate?
The IUPAC name of butan-2-yl 2-ethylbenzenesulfonate (CID 139720074) is butan-2-yl 2-ethylbenzenesulfonate.
What is the SMILES notation for butan-2-yl 2-ethylbenzenesulfonate?
The canonical SMILES for butan-2-yl 2-ethylbenzenesulfonate is CCc1ccccc1S(=O)(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-ethylbenzenesulfonate?
The InChIKey is NSISMHRDHVLECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-10(3)15-16(13,14)12-9-7-6-8-11(12)5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of butan-2-yl 2-ethylbenzenesulfonate?
butan-2-yl 2-ethylbenzenesulfonate has a molecular weight of 242.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-ethylbenzenesulfonate is sourced from PubChem (CID 139720074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).