lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate

C15H12LiNO5S2 — CID 70493068

IUPAClithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate
SMILESCOc1ccc2[nH]c(S(=O)[O-])c(S(=O)(=O)c3ccccc3)c2c1.[Li+]
InChIInChI=1S/C15H13NO5S2.Li/c1-21-10-7-8-13-12(9-10)14(15(16-13)22(17)18)23(19,20)11-5-3-2-4-6-11;/h2-9,16H,1H3,(H,17,18);/q;+1/p-1
InChIKeyLXANSNYANSZXAC-UHFFFAOYSA-M
MW357.34 g/mol
LogP-0.75
Rot. Bonds4

About lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate

lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate (PubChem CID 70493068) has the molecular formula C15H12LiNO5S2 and a molecular weight of 357.34 g/mol. Its IUPAC name is lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate.

Molecular Properties

Compound Namelithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate
PubChem CID70493068
Molecular FormulaC15H12LiNO5S2
Molecular Weight357.34 g/mol
Exact Mass357.03
IUPAC Namelithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate
SMILESCOc1ccc2[nH]c(S(=O)[O-])c(S(=O)(=O)c3ccccc3)c2c1.[Li+]
InChIInChI=1S/C15H13NO5S2.Li/c1-21-10-7-8-13-12(9-10)14(15(16-13)22(17)18)23(19,20)11-5-3-2-4-6-11;/h2-9,16H,1H3,(H,17,18);/q;+1/p-1
InChIKeyLXANSNYANSZXAC-UHFFFAOYSA-M
XLogP-0.75
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonyl)-6-methoxy-1H-indole-2-sulfinic acid
CID 70494415
4-methoxy-N'-[3-(4-methoxyphenyl)sulfonyl-1H-indol-2-yl]benzenesulfonohydrazide
CID 155676859
9-(benzenesulfonyl)-6-chloro-2-methoxyacridine
CID 11417730
9-[4-[2-[4-(benzenesulfonyl)phenyl]phenyl]phenyl]-3,6-dimethoxycarbazole
CID 122683133
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
6-methoxy-4-methyl-1H-quinoline-2-thione
CID 935963
5-methoxy-2-methyl-3-phenyl-1H-indole
CID 11564934
3-(benzenesulfonyl)-5-chloro-1H-indol-2-amine
CID 68657749
3-(4-methoxyphenyl)sulfonyl-N-methyl-1H-pyrrolo[3,2-b]pyridin-2-amine
CID 118613151
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzenesulfonamide
CID 113097090
1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
CID 91532312
7-methoxy-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 24774105

Frequently Asked Questions

What is the IUPAC name of lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate?
The IUPAC name of lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate (CID 70493068) is lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate.
What is the SMILES notation for lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate?
The canonical SMILES for lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate is COc1ccc2[nH]c(S(=O)[O-])c(S(=O)(=O)c3ccccc3)c2c1.[Li+].
What is the InChIKey of lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate?
The InChIKey is LXANSNYANSZXAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO5S2.Li/c1-21-10-7-8-13-12(9-10)14(15(16-13)22(17)18)23(19,20)11-5-3-2-4-6-11;/h2-9,16H,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate?
lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate has a molecular weight of 357.34 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(benzenesulfonyl)-5-methoxy-1H-indole-2-sulfinate is sourced from PubChem (CID 70493068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).