4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate

C16H19O3S- — CID 163816770

IUPAC4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate
SMILESCC(C)(C)C1=CC=C(Oc2ccc(S(=O)[O-])cc2)CC1
InChIInChI=1S/C16H20O3S/c1-16(2,3)12-4-6-13(7-5-12)19-14-8-10-15(11-9-14)20(17)18/h4,6,8-11H,5,7H2,1-3H3,(H,17,18)/p-1
InChIKeyBSUKSJNZLAVMFE-UHFFFAOYSA-M
MW291.39 g/mol
LogP3.95
Rot. Bonds3

About 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate

4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate (PubChem CID 163816770) has the molecular formula C16H19O3S- and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate.

Molecular Properties

Compound Name4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate
PubChem CID163816770
Molecular FormulaC16H19O3S-
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate
SMILESCC(C)(C)C1=CC=C(Oc2ccc(S(=O)[O-])cc2)CC1
InChIInChI=1S/C16H20O3S/c1-16(2,3)12-4-6-13(7-5-12)19-14-8-10-15(11-9-14)20(17)18/h4,6,8-11H,5,7H2,1-3H3,(H,17,18)/p-1
InChIKeyBSUKSJNZLAVMFE-UHFFFAOYSA-M
XLogP3.95
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate?
The IUPAC name of 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate (CID 163816770) is 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate.
What is the SMILES notation for 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate?
The canonical SMILES for 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate is CC(C)(C)C1=CC=C(Oc2ccc(S(=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate?
The InChIKey is BSUKSJNZLAVMFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O3S/c1-16(2,3)12-4-6-13(7-5-12)19-14-8-10-15(11-9-14)20(17)18/h4,6,8-11H,5,7H2,1-3H3,(H,17,18)/p-1.
What are the key properties of 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate?
4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate has a molecular weight of 291.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxybenzenesulfinate is sourced from PubChem (CID 163816770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).