butan-2-yl benzenesulfonate

C10H14O3S — CID 12955837

IUPACbutan-2-yl benzenesulfonate
SMILESCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S/c1-3-9(2)13-14(11,12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNEQCTGOGQGMUGP-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.19
Rot. Bonds4

About butan-2-yl benzenesulfonate

butan-2-yl benzenesulfonate (PubChem CID 12955837) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is butan-2-yl benzenesulfonate.

Molecular Properties

Compound Namebutan-2-yl benzenesulfonate
PubChem CID12955837
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Namebutan-2-yl benzenesulfonate
SMILESCCC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S/c1-3-9(2)13-14(11,12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNEQCTGOGQGMUGP-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of butan-2-yl benzenesulfonate?
The IUPAC name of butan-2-yl benzenesulfonate (CID 12955837) is butan-2-yl benzenesulfonate.
What is the SMILES notation for butan-2-yl benzenesulfonate?
The canonical SMILES for butan-2-yl benzenesulfonate is CCC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of butan-2-yl benzenesulfonate?
The InChIKey is NEQCTGOGQGMUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-9(2)13-14(11,12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of butan-2-yl benzenesulfonate?
butan-2-yl benzenesulfonate has a molecular weight of 214.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl benzenesulfonate is sourced from PubChem (CID 12955837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).