butyl 4-tert-butylbenzenesulfonate

C14H22O3S — CID 22436743

IUPACbutyl 4-tert-butylbenzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22O3S/c1-5-6-11-17-18(15,16)13-9-7-12(8-10-13)14(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyDIDHNUNKXPPWDW-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.49
Rot. Bonds5

About butyl 4-tert-butylbenzenesulfonate

butyl 4-tert-butylbenzenesulfonate (PubChem CID 22436743) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is butyl 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Namebutyl 4-tert-butylbenzenesulfonate
PubChem CID22436743
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Namebutyl 4-tert-butylbenzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22O3S/c1-5-6-11-17-18(15,16)13-9-7-12(8-10-13)14(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyDIDHNUNKXPPWDW-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.49
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

hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
butyl 4-hexadecylbenzenesulfonate
CID 57158675
butyl benzenesulfonate;ethyl benzenesulfonate
CID 22372625
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate
CID 139638858
dibutyl benzene-1,3-disulfonate
CID 139702267
hexyl 4-bromobenzenesulfonate
CID 121007166
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
CID 172858891
CID 172858891
CID 161209831
CID 161209831
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335

Frequently Asked Questions

What is the IUPAC name of butyl 4-tert-butylbenzenesulfonate?
The IUPAC name of butyl 4-tert-butylbenzenesulfonate (CID 22436743) is butyl 4-tert-butylbenzenesulfonate.
What is the SMILES notation for butyl 4-tert-butylbenzenesulfonate?
The canonical SMILES for butyl 4-tert-butylbenzenesulfonate is CCCCOS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of butyl 4-tert-butylbenzenesulfonate?
The InChIKey is DIDHNUNKXPPWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-5-6-11-17-18(15,16)13-9-7-12(8-10-13)14(2,3)4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of butyl 4-tert-butylbenzenesulfonate?
butyl 4-tert-butylbenzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 22436743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).