sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride

C20H18FNaO3S — CID 173001656

IUPACsodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S@](C)=O)cc1.[H-].[Na+]
InChIInChI=1S/C20H17FO3S.Na.H/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;;/h3-10H,11H2,1-2H3,(H,22,23);;/q;+1;-1/t25-;;/m0../s1
InChIKeyPNNTVPBCUVLFDQ-WLOLSGMKSA-N
MW380.42 g/mol
LogP1.48
Rot. Bonds4

About sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride

sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride (PubChem CID 173001656) has the molecular formula C20H18FNaO3S and a molecular weight of 380.42 g/mol. Its IUPAC name is sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
PubChem CID173001656
Molecular FormulaC20H18FNaO3S
Molecular Weight380.42 g/mol
Exact Mass380.09
IUPAC Namesodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S@](C)=O)cc1.[H-].[Na+]
InChIInChI=1S/C20H17FO3S.Na.H/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;;/h3-10H,11H2,1-2H3,(H,22,23);;/q;+1;-1/t25-;;/m0../s1
InChIKeyPNNTVPBCUVLFDQ-WLOLSGMKSA-N
XLogP1.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride?
The IUPAC name of sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride (CID 173001656) is sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride.
What is the SMILES notation for sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride?
The canonical SMILES for sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride is CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S@](C)=O)cc1.[H-].[Na+].
What is the InChIKey of sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride?
The InChIKey is PNNTVPBCUVLFDQ-WLOLSGMKSA-N. The full InChI is InChI=1S/C20H17FO3S.Na.H/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23;;/h3-10H,11H2,1-2H3,(H,22,23);;/q;+1;-1/t25-;;/m0../s1.
What are the key properties of sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride?
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride has a molecular weight of 380.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride is sourced from PubChem (CID 173001656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).