(5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate

C14H19BrO5S2 — CID 91173712

IUPAC(5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(Br)s2)CCO1
InChIInChI=1S/C14H19BrO5S2/c1-14(2,3)10-8-9(6-7-19-10)13(16)20-22(17,18)12-5-4-11(15)21-12/h4-5,9-10H,6-8H2,1-3H3
InChIKeyKLBFROZUJKXRES-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.58
Rot. Bonds3

About (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate

(5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate (PubChem CID 91173712) has the molecular formula C14H19BrO5S2 and a molecular weight of 411.34 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate
PubChem CID91173712
Molecular FormulaC14H19BrO5S2
Molecular Weight411.34 g/mol
Exact Mass409.99
IUPAC Name(5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(Br)s2)CCO1
InChIInChI=1S/C14H19BrO5S2/c1-14(2,3)10-8-9(6-7-19-10)13(16)20-22(17,18)12-5-4-11(15)21-12/h4-5,9-10H,6-8H2,1-3H3
InChIKeyKLBFROZUJKXRES-UHFFFAOYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate?
The IUPAC name of (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate (CID 91173712) is (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate.
What is the SMILES notation for (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate?
The canonical SMILES for (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate is CC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc(Br)s2)CCO1.
What is the InChIKey of (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate?
The InChIKey is KLBFROZUJKXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5S2/c1-14(2,3)10-8-9(6-7-19-10)13(16)20-22(17,18)12-5-4-11(15)21-12/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate?
(5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)sulfonyl 2-tert-butyloxane-4-carboxylate is sourced from PubChem (CID 91173712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).