tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride

C13H15Cl2NO4S — CID 174460600

IUPACtert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride
SMILESCC(C)(C)OC=O.O=S(=O)(Cl)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C8H5Cl2NO2S.C5H10O2/c9-6-1-2-7-5(3-6)4-8(11-7)14(10,12)13;1-5(2,3)7-4-6/h1-4,11H;4H,1-3H3
InChIKeyCOBSIXFHPNOCFI-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride

tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride (PubChem CID 174460600) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride.

Molecular Properties

Compound Nametert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride
PubChem CID174460600
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Nametert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride
SMILESCC(C)(C)OC=O.O=S(=O)(Cl)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C8H5Cl2NO2S.C5H10O2/c9-6-1-2-7-5(3-6)4-8(11-7)14(10,12)13;1-5(2,3)7-4-6/h1-4,11H;4H,1-3H3
InChIKeyCOBSIXFHPNOCFI-UHFFFAOYSA-N
XLogP3.71
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride?
The IUPAC name of tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride (CID 174460600) is tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride.
What is the SMILES notation for tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride?
The canonical SMILES for tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride is CC(C)(C)OC=O.O=S(=O)(Cl)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride?
The InChIKey is COBSIXFHPNOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2S.C5H10O2/c9-6-1-2-7-5(3-6)4-8(11-7)14(10,12)13;1-5(2,3)7-4-6/h1-4,11H;4H,1-3H3.
What are the key properties of tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride?
tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride has a molecular weight of 352.24 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-chloro-1H-indole-2-sulfonyl chloride is sourced from PubChem (CID 174460600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).