(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol

C19H17NO5S — CID 155554879

IUPAC(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)C=C[C@H](O)[C@H]4O)nc2c1
InChIInChI=1S/C19H17NO5S/c1-2-26(23,24)13-5-8-17-15(10-13)20-19(25-17)12-3-6-14-11(9-12)4-7-16(21)18(14)22/h3-10,16,18,21-22H,2H2,1H3/t16-,18-/m0/s1
InChIKeyNYOSMIIPIQXLMM-WMZOPIPTSA-N
MW371.41 g/mol
LogP2.71
Rot. Bonds3

About (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol

(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol (PubChem CID 155554879) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
PubChem CID155554879
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)C=C[C@H](O)[C@H]4O)nc2c1
InChIInChI=1S/C19H17NO5S/c1-2-26(23,24)13-5-8-17-15(10-13)20-19(25-17)12-3-6-14-11(9-12)4-7-16(21)18(14)22/h3-10,16,18,21-22H,2H2,1H3/t16-,18-/m0/s1
InChIKeyNYOSMIIPIQXLMM-WMZOPIPTSA-N
XLogP2.71
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
The IUPAC name of (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol (CID 155554879) is (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol.
What is the SMILES notation for (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
The canonical SMILES for (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol is CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)C=C[C@H](O)[C@H]4O)nc2c1.
What is the InChIKey of (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
The InChIKey is NYOSMIIPIQXLMM-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-2-26(23,24)13-5-8-17-15(10-13)20-19(25-17)12-3-6-14-11(9-12)4-7-16(21)18(14)22/h3-10,16,18,21-22H,2H2,1H3/t16-,18-/m0/s1.
What are the key properties of (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
(1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol has a molecular weight of 371.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-6-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol is sourced from PubChem (CID 155554879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).