2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride

C38H37Cl8NO16S — CID 157430389

IUPAC2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride
SMILESC.CN(C)c1ccccc1.COC(=O)c1cc(Cl)c(O)c(Cl)c1O.COC(=O)c1ccc(O)cc1O.O=C(O)c1cc(Cl)c(O)c(Cl)c1O.O=S(=O)(Cl)Cl.Oc1ccc(Cl)c(O)c1Cl
InChIInChI=1S/C8H6Cl2O4.C8H11N.C8H8O4.C7H4Cl2O4.C6H4Cl2O2.CH4.Cl2O2S/c1-14-8(13)3-2-4(9)7(12)5(10)6(3)11;1-9(2)8-6-4-3-5-7-8;1-12-8(11)6-3-2-5(9)4-7(6)10;8-3-1-2(7(12)13)5(10)4(9)6(3)11;7-3-1-2-4(9)5(8)6(3)10;;1-5(2,3)4/h2,11-12H,1H3;3-7H,1-2H3;2-4,9-10H,1H3;1,10-11H,(H,12,13);1-2,9-10H;1H4;
InChIKeyBQLOMIDTTBOZEH-UHFFFAOYSA-N
MW1079.40 g/mol
LogP10.68
Rot. Bonds4

About 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride

2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride (PubChem CID 157430389) has the molecular formula C38H37Cl8NO16S and a molecular weight of 1079.40 g/mol. Its IUPAC name is 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride.

Molecular Properties

Compound Name2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride
PubChem CID157430389
Molecular FormulaC38H37Cl8NO16S
Molecular Weight1079.40 g/mol
Exact Mass1074.93
IUPAC Name2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride
SMILESC.CN(C)c1ccccc1.COC(=O)c1cc(Cl)c(O)c(Cl)c1O.COC(=O)c1ccc(O)cc1O.O=C(O)c1cc(Cl)c(O)c(Cl)c1O.O=S(=O)(Cl)Cl.Oc1ccc(Cl)c(O)c1Cl
InChIInChI=1S/C8H6Cl2O4.C8H11N.C8H8O4.C7H4Cl2O4.C6H4Cl2O2.CH4.Cl2O2S/c1-14-8(13)3-2-4(9)7(12)5(10)6(3)11;1-9(2)8-6-4-3-5-7-8;1-12-8(11)6-3-2-5(9)4-7(6)10;8-3-1-2(7(12)13)5(10)4(9)6(3)11;7-3-1-2-4(9)5(8)6(3)10;;1-5(2,3)4/h2,11-12H,1H3;3-7H,1-2H3;2-4,9-10H,1H3;1,10-11H,(H,12,13);1-2,9-10H;1H4;
InChIKeyBQLOMIDTTBOZEH-UHFFFAOYSA-N
XLogP10.68
TPSA289.12 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.40
LogP ≤ 510.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride?
The IUPAC name of 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride (CID 157430389) is 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride.
What is the SMILES notation for 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride?
The canonical SMILES for 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride is C.CN(C)c1ccccc1.COC(=O)c1cc(Cl)c(O)c(Cl)c1O.COC(=O)c1ccc(O)cc1O.O=C(O)c1cc(Cl)c(O)c(Cl)c1O.O=S(=O)(Cl)Cl.Oc1ccc(Cl)c(O)c1Cl.
What is the InChIKey of 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride?
The InChIKey is BQLOMIDTTBOZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4.C8H11N.C8H8O4.C7H4Cl2O4.C6H4Cl2O2.CH4.Cl2O2S/c1-14-8(13)3-2-4(9)7(12)5(10)6(3)11;1-9(2)8-6-4-3-5-7-8;1-12-8(11)6-3-2-5(9)4-7(6)10;8-3-1-2(7(12)13)5(10)4(9)6(3)11;7-3-1-2-4(9)5(8)6(3)10;;1-5(2,3)4/h2,11-12H,1H3;3-7H,1-2H3;2-4,9-10H,1H3;1,10-11H,(H,12,13);1-2,9-10H;1H4;.
What are the key properties of 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride?
2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride has a molecular weight of 1079.40 g/mol, XLogP of 10.68, 4 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobenzene-1,3-diol;3,5-dichloro-2,4-dihydroxybenzoic acid;N,N-dimethylaniline;methane;methyl 3,5-dichloro-2,4-dihydroxybenzoate;methyl 2,4-dihydroxybenzoate;sulfuryl dichloride is sourced from PubChem (CID 157430389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).