1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C12H14Cl2O7 — CID 131964016

IUPAC1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESClc1ccccc1Cl.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H4Cl2.C6H10O7/c7-5-3-1-2-4-6(5)8;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4H;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6?/m.0/s1
InChIKeyZWVBLRRNXUDYPM-HVPGLEETSA-N
MW341.14 g/mol
LogP-0.14
Rot. Bonds1

About 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 131964016) has the molecular formula C12H14Cl2O7 and a molecular weight of 341.14 g/mol. Its IUPAC name is 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
PubChem CID131964016
Molecular FormulaC12H14Cl2O7
Molecular Weight341.14 g/mol
Exact Mass340.01
IUPAC Name1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESClc1ccccc1Cl.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H4Cl2.C6H10O7/c7-5-3-1-2-4-6(5)8;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4H;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6?/m.0/s1
InChIKeyZWVBLRRNXUDYPM-HVPGLEETSA-N
XLogP-0.14
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(2-chloro-6-phenylphenyl) (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819953
2-benzhydryloxy-N,N-dimethylethanamine;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 68940512
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
6-[2-[2-[(2,6-dichlorophenyl)methyl]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58070763
(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146019672
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 91193706
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258

Frequently Asked Questions

What is the IUPAC name of 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The IUPAC name of 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 131964016) is 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The canonical SMILES for 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is Clc1ccccc1Cl.O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The InChIKey is ZWVBLRRNXUDYPM-HVPGLEETSA-N. The full InChI is InChI=1S/C6H4Cl2.C6H10O7/c7-5-3-1-2-4-6(5)8;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4H;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6?/m.0/s1.
What are the key properties of 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 341.14 g/mol, XLogP of -0.14, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorobenzene;(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131964016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).