3-tert-butylbenzenesulfonate

C10H13O3S- — CID 22438691

IUPAC3-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H14O3S/c1-10(2,3)8-5-4-6-9(7-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)/p-1
InChIKeyOECUTQRKVCNHPC-UHFFFAOYSA-M
MW213.28 g/mol
LogP1.89
Rot. Bonds1

About 3-tert-butylbenzenesulfonate

3-tert-butylbenzenesulfonate (PubChem CID 22438691) has the molecular formula C10H13O3S- and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name3-tert-butylbenzenesulfonate
PubChem CID22438691
Molecular FormulaC10H13O3S-
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name3-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1cccc(S(=O)(=O)[O-])c1
InChIInChI=1S/C10H14O3S/c1-10(2,3)8-5-4-6-9(7-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)/p-1
InChIKeyOECUTQRKVCNHPC-UHFFFAOYSA-M
XLogP1.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-tert-butylbenzenesulfonate
CID 176759035
3-tert-butyl-N-cyclopropylbenzenesulfonamide
CID 59019434
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
sodium 3-methylbenzenesulfonate
CID 23684709
N-(2-aminoethyl)-3-tert-butylbenzenesulfonamide
CID 70646120
2-methylbutan-2-yl 3-tert-butylbenzenesulfonate
CID 22436772
tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate
CID 87416588
2-(3-tert-butylphenyl)sulfonylpropanoic acid
CID 70809975
lithium 3-bromobenzenesulfonate
CID 139842272
silver 3-iodobenzenesulfonate
CID 139842142
3-tert-butyl-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 59019327

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzenesulfonate?
The IUPAC name of 3-tert-butylbenzenesulfonate (CID 22438691) is 3-tert-butylbenzenesulfonate.
What is the SMILES notation for 3-tert-butylbenzenesulfonate?
The canonical SMILES for 3-tert-butylbenzenesulfonate is CC(C)(C)c1cccc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3-tert-butylbenzenesulfonate?
The InChIKey is OECUTQRKVCNHPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O3S/c1-10(2,3)8-5-4-6-9(7-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)/p-1.
What are the key properties of 3-tert-butylbenzenesulfonate?
3-tert-butylbenzenesulfonate has a molecular weight of 213.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzenesulfonate is sourced from PubChem (CID 22438691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).