6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid

C16H10Cl6N2O5S2 — CID 158258905

IUPAC6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid
SMILESClc1ccc2cc[nH]c2c1Cl.O=S(=O)(Cl)c1c[nH]c2c(Cl)c(Cl)ccc12.O=S(=O)(O)Cl
InChIInChI=1S/C8H4Cl3NO2S.C8H5Cl2N.ClHO3S/c9-5-2-1-4-6(15(11,13)14)3-12-8(4)7(5)10;9-6-2-1-5-3-4-11-8(5)7(6)10;1-5(2,3)4/h1-3,12H;1-4,11H;(H,2,3,4)
InChIKeyGHQADFMCLQIHHN-UHFFFAOYSA-N
MW587.12 g/mol
LogP6.90
Rot. Bonds1

About 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid

6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid (PubChem CID 158258905) has the molecular formula C16H10Cl6N2O5S2 and a molecular weight of 587.12 g/mol. Its IUPAC name is 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid.

Molecular Properties

Compound Name6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid
PubChem CID158258905
Molecular FormulaC16H10Cl6N2O5S2
Molecular Weight587.12 g/mol
Exact Mass583.82
IUPAC Name6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid
SMILESClc1ccc2cc[nH]c2c1Cl.O=S(=O)(Cl)c1c[nH]c2c(Cl)c(Cl)ccc12.O=S(=O)(O)Cl
InChIInChI=1S/C8H4Cl3NO2S.C8H5Cl2N.ClHO3S/c9-5-2-1-4-6(15(11,13)14)3-12-8(4)7(5)10;9-6-2-1-5-3-4-11-8(5)7(6)10;1-5(2,3)4/h1-3,12H;1-4,11H;(H,2,3,4)
InChIKeyGHQADFMCLQIHHN-UHFFFAOYSA-N
XLogP6.90
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid?
The IUPAC name of 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid (CID 158258905) is 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid.
What is the SMILES notation for 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid?
The canonical SMILES for 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid is Clc1ccc2cc[nH]c2c1Cl.O=S(=O)(Cl)c1c[nH]c2c(Cl)c(Cl)ccc12.O=S(=O)(O)Cl.
What is the InChIKey of 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid?
The InChIKey is GHQADFMCLQIHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO2S.C8H5Cl2N.ClHO3S/c9-5-2-1-4-6(15(11,13)14)3-12-8(4)7(5)10;9-6-2-1-5-3-4-11-8(5)7(6)10;1-5(2,3)4/h1-3,12H;1-4,11H;(H,2,3,4).
What are the key properties of 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid?
6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid has a molecular weight of 587.12 g/mol, XLogP of 6.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-1H-indole;6,7-dichloro-1H-indole-3-sulfonyl chloride;sulfurochloridic acid is sourced from PubChem (CID 158258905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).