(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde

C12H12ClNO7S — CID 89314408

IUPAC(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](C=S)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIInChI=1S/C12H12ClNO7S/c13-6-3-5(14(18)19)1-2-7(6)20-12-11(17)10(16)9(15)8(4-22)21-12/h1-4,8-12,15-17H/t8-,9-,10+,11-,12-/m1/s1
InChIKeyNOYWFECOXPWJQT-RMPHRYRLSA-N
MW349.75 g/mol
LogP0.43
Rot. Bonds4

About (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde

(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde (PubChem CID 89314408) has the molecular formula C12H12ClNO7S and a molecular weight of 349.75 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde
PubChem CID89314408
Molecular FormulaC12H12ClNO7S
Molecular Weight349.75 g/mol
Exact Mass349.00
IUPAC Name(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@H](C=S)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIInChI=1S/C12H12ClNO7S/c13-6-3-5(14(18)19)1-2-7(6)20-12-11(17)10(16)9(15)8(4-22)21-12/h1-4,8-12,15-17H/t8-,9-,10+,11-,12-/m1/s1
InChIKeyNOYWFECOXPWJQT-RMPHRYRLSA-N
XLogP0.43
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71434031
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24780669
(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 126673257
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000059
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70933937
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653
(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol
CID 114203460
(2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
CID 85471212

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde?
The IUPAC name of (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde (CID 89314408) is (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde is O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](C=S)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde?
The InChIKey is NOYWFECOXPWJQT-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H12ClNO7S/c13-6-3-5(14(18)19)1-2-7(6)20-12-11(17)10(16)9(15)8(4-22)21-12/h1-4,8-12,15-17H/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde?
(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde has a molecular weight of 349.75 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde is sourced from PubChem (CID 89314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).