butyl benzenesulfonate

C10H14O3S — CID 6642

IUPACbutyl benzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyNIKBCKTWWPVAIC-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.19
Rot. Bonds5

About butyl benzenesulfonate

butyl benzenesulfonate (PubChem CID 6642) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is butyl benzenesulfonate.

Molecular Properties

Compound Namebutyl benzenesulfonate
PubChem CID6642
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Namebutyl benzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyNIKBCKTWWPVAIC-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic Acid
CID 7371
Sodium benzenesulfonate
CID 517327
Methyl benzenesulfonate
CID 6630
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
Ethyl benzenesulfonate
CID 10585
Propyl p-toluenesulfonate
CID 69035
Hydroxybenzenesulfonic acid
CID 15619088
Propyl benzenesulfonate
CID 220447
Methoxymethyl Phenyl Sulfone
CID 366072
Methyl benzenesulfinate
CID 2759784
2-Propyn-1-ol, 1-benzenesulfonate
CID 80273

Frequently Asked Questions

What is the IUPAC name of butyl benzenesulfonate?
The IUPAC name of butyl benzenesulfonate (CID 6642) is butyl benzenesulfonate.
What is the SMILES notation for butyl benzenesulfonate?
The canonical SMILES for butyl benzenesulfonate is CCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of butyl benzenesulfonate?
The InChIKey is NIKBCKTWWPVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of butyl benzenesulfonate?
butyl benzenesulfonate has a molecular weight of 214.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzenesulfonate is sourced from PubChem (CID 6642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).