(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate

C15H16NO3S- — CID 20587000

IUPAC(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate
SMILESCC1(C)CN(CS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIInChI=1S/C15H17NO3S/c1-15(2)9-16(10-20(17,18)19)13-8-7-11-5-3-4-6-12(11)14(13)15/h3-8H,9-10H2,1-2H3,(H,17,18,19)/p-1
InChIKeyJXPWQSTUWFMGRP-UHFFFAOYSA-M
MW290.36 g/mol
LogP2.44
Rot. Bonds2

About (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate

(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate (PubChem CID 20587000) has the molecular formula C15H16NO3S- and a molecular weight of 290.36 g/mol. Its IUPAC name is (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate.

Molecular Properties

Compound Name(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate
PubChem CID20587000
Molecular FormulaC15H16NO3S-
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate
SMILESCC1(C)CN(CS(=O)(=O)[O-])c2ccc3ccccc3c21
InChIInChI=1S/C15H17NO3S/c1-15(2)9-16(10-20(17,18)19)13-8-7-11-5-3-4-6-12(11)14(13)15/h3-8H,9-10H2,1-2H3,(H,17,18,19)/p-1
InChIKeyJXPWQSTUWFMGRP-UHFFFAOYSA-M
XLogP2.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate?
The IUPAC name of (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate (CID 20587000) is (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate.
What is the SMILES notation for (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate?
The canonical SMILES for (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate is CC1(C)CN(CS(=O)(=O)[O-])c2ccc3ccccc3c21.
What is the InChIKey of (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate?
The InChIKey is JXPWQSTUWFMGRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17NO3S/c1-15(2)9-16(10-20(17,18)19)13-8-7-11-5-3-4-6-12(11)14(13)15/h3-8H,9-10H2,1-2H3,(H,17,18,19)/p-1.
What are the key properties of (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate?
(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate has a molecular weight of 290.36 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate is sourced from PubChem (CID 20587000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).