(6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol

C15H15BrO4S2 — CID 56976579

IUPAC(6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol
SMILESCC1(C)Oc2cc(S(=O)(=O)c3ccccc3)sc2[C@@H](O)[C@H]1Br
InChIInChI=1S/C15H15BrO4S2/c1-15(2)14(16)12(17)13-10(20-15)8-11(21-13)22(18,19)9-6-4-3-5-7-9/h3-8,12,14,17H,1-2H3/t12-,14-/m1/s1
InChIKeyNDAUWFAPOGXDNT-TZMCWYRMSA-N
MW403.32 g/mol
LogP3.55
Rot. Bonds2

About (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol

(6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol (PubChem CID 56976579) has the molecular formula C15H15BrO4S2 and a molecular weight of 403.32 g/mol. Its IUPAC name is (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol.

Molecular Properties

Compound Name(6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol
PubChem CID56976579
Molecular FormulaC15H15BrO4S2
Molecular Weight403.32 g/mol
Exact Mass401.96
IUPAC Name(6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol
SMILESCC1(C)Oc2cc(S(=O)(=O)c3ccccc3)sc2[C@@H](O)[C@H]1Br
InChIInChI=1S/C15H15BrO4S2/c1-15(2)14(16)12(17)13-10(20-15)8-11(21-13)22(18,19)9-6-4-3-5-7-9/h3-8,12,14,17H,1-2H3/t12-,14-/m1/s1
InChIKeyNDAUWFAPOGXDNT-TZMCWYRMSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol?
The IUPAC name of (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol (CID 56976579) is (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol.
What is the SMILES notation for (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol?
The canonical SMILES for (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol is CC1(C)Oc2cc(S(=O)(=O)c3ccccc3)sc2[C@@H](O)[C@H]1Br.
What is the InChIKey of (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol?
The InChIKey is NDAUWFAPOGXDNT-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H15BrO4S2/c1-15(2)14(16)12(17)13-10(20-15)8-11(21-13)22(18,19)9-6-4-3-5-7-9/h3-8,12,14,17H,1-2H3/t12-,14-/m1/s1.
What are the key properties of (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol?
(6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol has a molecular weight of 403.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-2-(benzenesulfonyl)-6-bromo-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-ol is sourced from PubChem (CID 56976579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).