methyl 3-chlorosulfonyl-1H-indole-6-carboxylate

C10H8ClNO4S — CID 135122183

IUPACmethyl 3-chlorosulfonyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(=O)(=O)Cl)c[nH]c2c1
InChIInChI=1S/C10H8ClNO4S/c1-16-10(13)6-2-3-7-8(4-6)12-5-9(7)17(11,14)15/h2-5,12H,1H3
InChIKeyBTSJYVHVZKLJGL-UHFFFAOYSA-N
MW273.70 g/mol
LogP1.88
Rot. Bonds2

About methyl 3-chlorosulfonyl-1H-indole-6-carboxylate

methyl 3-chlorosulfonyl-1H-indole-6-carboxylate (PubChem CID 135122183) has the molecular formula C10H8ClNO4S and a molecular weight of 273.70 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-1H-indole-6-carboxylate
PubChem CID135122183
Molecular FormulaC10H8ClNO4S
Molecular Weight273.70 g/mol
Exact Mass272.99
IUPAC Namemethyl 3-chlorosulfonyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(S(=O)(=O)Cl)c[nH]c2c1
InChIInChI=1S/C10H8ClNO4S/c1-16-10(13)6-2-3-7-8(4-6)12-5-9(7)17(11,14)15/h2-5,12H,1H3
InChIKeyBTSJYVHVZKLJGL-UHFFFAOYSA-N
XLogP1.88
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-chlorosulfonyl-1H-indole-6-carboxylate (CID 135122183) is methyl 3-chlorosulfonyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-chlorosulfonyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-chlorosulfonyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(S(=O)(=O)Cl)c[nH]c2c1.
What is the InChIKey of methyl 3-chlorosulfonyl-1H-indole-6-carboxylate?
The InChIKey is BTSJYVHVZKLJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4S/c1-16-10(13)6-2-3-7-8(4-6)12-5-9(7)17(11,14)15/h2-5,12H,1H3.
What are the key properties of methyl 3-chlorosulfonyl-1H-indole-6-carboxylate?
methyl 3-chlorosulfonyl-1H-indole-6-carboxylate has a molecular weight of 273.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-1H-indole-6-carboxylate is sourced from PubChem (CID 135122183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).