2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

C19H20ClNO7S — CID 23072754

IUPAC2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(Cc2cc(Cl)ccc2OC2SC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C19H20ClNO7S/c20-12-3-6-14(28-19-18(25)17(24)16(23)15(9-22)29-19)11(8-12)7-10-1-4-13(5-2-10)21(26)27/h1-6,8,15-19,22-25H,7,9H2
InChIKeyZJXDZFHUTNZWCR-UHFFFAOYSA-N
MW441.89 g/mol
LogP1.73
Rot. Bonds6

About 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol

2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 23072754) has the molecular formula C19H20ClNO7S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID23072754
Molecular FormulaC19H20ClNO7S
Molecular Weight441.89 g/mol
Exact Mass441.06
IUPAC Name2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(Cc2cc(Cl)ccc2OC2SC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C19H20ClNO7S/c20-12-3-6-14(28-19-18(25)17(24)16(23)15(9-22)29-19)11(8-12)7-10-1-4-13(5-2-10)21(26)27/h1-6,8,15-19,22-25H,7,9H2
InChIKeyZJXDZFHUTNZWCR-UHFFFAOYSA-N
XLogP1.73
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 59771406
(2S,3R,4S,5S,6S)-2-[4-chloro-2-[(2,4-difluorophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 69201871
4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
CID 59771444
(2-benzyl-4-chlorophenyl) 3-nitrobenzoate
CID 7924199
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)thiane-3,4,5-triol
CID 10829182
(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
[4-(4-chloro-2-nitrophenoxy)cyclohexyl]methanol
CID 106825751
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 23072754) is 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is O=[N+]([O-])c1ccc(Cc2cc(Cl)ccc2OC2SC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is ZJXDZFHUTNZWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO7S/c20-12-3-6-14(28-19-18(25)17(24)16(23)15(9-22)29-19)11(8-12)7-10-1-4-13(5-2-10)21(26)27/h1-6,8,15-19,22-25H,7,9H2.
What are the key properties of 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol?
2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 441.89 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(4-nitrophenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 23072754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).