(1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol

C19H17NO5S — CID 155516054

IUPAC(1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)[C@@H](O)[C@H](O)C=C4)nc2c1
InChIInChI=1S/C19H17NO5S/c1-2-26(23,24)13-6-8-17-15(10-13)20-19(25-17)12-4-3-11-5-7-16(21)18(22)14(11)9-12/h3-10,16,18,21-22H,2H2,1H3/t16-,18-/m1/s1
InChIKeyHKZZBEHFBMIUKL-SJLPKXTDSA-N
MW371.41 g/mol
LogP2.71
Rot. Bonds3

About (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol

(1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol (PubChem CID 155516054) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
PubChem CID155516054
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)[C@@H](O)[C@H](O)C=C4)nc2c1
InChIInChI=1S/C19H17NO5S/c1-2-26(23,24)13-6-8-17-15(10-13)20-19(25-17)12-4-3-11-5-7-16(21)18(22)14(11)9-12/h3-10,16,18,21-22H,2H2,1H3/t16-,18-/m1/s1
InChIKeyHKZZBEHFBMIUKL-SJLPKXTDSA-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 (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
The IUPAC name of (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol (CID 155516054) is (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol.
What is the SMILES notation for (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
The canonical SMILES for (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol is CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)[C@@H](O)[C@H](O)C=C4)nc2c1.
What is the InChIKey of (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
The InChIKey is HKZZBEHFBMIUKL-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-2-26(23,24)13-6-8-17-15(10-13)20-19(25-17)12-4-3-11-5-7-16(21)18(22)14(11)9-12/h3-10,16,18,21-22H,2H2,1H3/t16-,18-/m1/s1.
What are the key properties of (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol?
(1R,2R)-7-(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 (1R,2R)-7-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)-1,2-dihydronaphthalene-1,2-diol is sourced from PubChem (CID 155516054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).