1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride

C16H14ClNO5S2 — CID 88924851

IUPAC1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride
SMILESCOCc1c(S(=O)(=O)Cl)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C16H14ClNO5S2/c1-23-11-14-13-9-5-6-10-15(13)18(16(14)24(17,19)20)25(21,22)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyJHKWQDLPLHMQOV-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.95
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride

1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride (PubChem CID 88924851) has the molecular formula C16H14ClNO5S2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride
PubChem CID88924851
Molecular FormulaC16H14ClNO5S2
Molecular Weight399.88 g/mol
Exact Mass399.00
IUPAC Name1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride
SMILESCOCc1c(S(=O)(=O)Cl)n(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C16H14ClNO5S2/c1-23-11-14-13-9-5-6-10-15(13)18(16(14)24(17,19)20)25(21,22)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyJHKWQDLPLHMQOV-UHFFFAOYSA-N
XLogP2.95
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride?
The IUPAC name of 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride (CID 88924851) is 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride?
The canonical SMILES for 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride is COCc1c(S(=O)(=O)Cl)n(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride?
The InChIKey is JHKWQDLPLHMQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S2/c1-23-11-14-13-9-5-6-10-15(13)18(16(14)24(17,19)20)25(21,22)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride?
1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride has a molecular weight of 399.88 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride is sourced from PubChem (CID 88924851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).