sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate

C16H15NaO2S — CID 175207065

IUPACsodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate
SMILESCC(C)c1ccc(Sc2ccccc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H16O2S.Na/c1-11(2)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)16(17)18;/h3-11H,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyFTDPIDRWBNGCNX-UHFFFAOYSA-M
MW294.35 g/mol
LogP0.33
Rot. Bonds4

About sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate

sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate (PubChem CID 175207065) has the molecular formula C16H15NaO2S and a molecular weight of 294.35 g/mol. Its IUPAC name is sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namesodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate
PubChem CID175207065
Molecular FormulaC16H15NaO2S
Molecular Weight294.35 g/mol
Exact Mass294.07
IUPAC Namesodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate
SMILESCC(C)c1ccc(Sc2ccccc2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H16O2S.Na/c1-11(2)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)16(17)18;/h3-11H,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyFTDPIDRWBNGCNX-UHFFFAOYSA-M
XLogP0.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate?
The IUPAC name of sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate (CID 175207065) is sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate.
What is the SMILES notation for sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate?
The canonical SMILES for sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate is CC(C)c1ccc(Sc2ccccc2C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate?
The InChIKey is FTDPIDRWBNGCNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O2S.Na/c1-11(2)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)16(17)18;/h3-11H,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate?
sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate has a molecular weight of 294.35 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-propan-2-ylphenyl)sulfanylbenzoate is sourced from PubChem (CID 175207065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).