sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide

C17H27NaO5S — CID 140685993

IUPACsodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide
SMILESCCCS(CCC)(CCC)OC(=O)c1cccc(C(=O)O)c1.[Na+].[OH-]
InChIInChI=1S/C17H26O4S.Na.H2O/c1-4-10-22(11-5-2,12-6-3)21-17(20)15-9-7-8-14(13-15)16(18)19;;/h7-9,13H,4-6,10-12H2,1-3H3,(H,18,19);;1H2/q;+1;/p-1
InChIKeyJSIVQFUMRDIHOD-UHFFFAOYSA-M
MW366.46 g/mol
LogP1.32
Rot. Bonds9

About sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide

sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide (PubChem CID 140685993) has the molecular formula C17H27NaO5S and a molecular weight of 366.46 g/mol. Its IUPAC name is sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide
PubChem CID140685993
Molecular FormulaC17H27NaO5S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Namesodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide
SMILESCCCS(CCC)(CCC)OC(=O)c1cccc(C(=O)O)c1.[Na+].[OH-]
InChIInChI=1S/C17H26O4S.Na.H2O/c1-4-10-22(11-5-2,12-6-3)21-17(20)15-9-7-8-14(13-15)16(18)19;;/h7-9,13H,4-6,10-12H2,1-3H3,(H,18,19);;1H2/q;+1;/p-1
InChIKeyJSIVQFUMRDIHOD-UHFFFAOYSA-M
XLogP1.32
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 174987299
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
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propylsulfonyl 3-aminobenzoate
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3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
CID 175726263
CID 175726263

Frequently Asked Questions

What is the IUPAC name of sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide?
The IUPAC name of sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide (CID 140685993) is sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide.
What is the SMILES notation for sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide?
The canonical SMILES for sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide is CCCS(CCC)(CCC)OC(=O)c1cccc(C(=O)O)c1.[Na+].[OH-].
What is the InChIKey of sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide?
The InChIKey is JSIVQFUMRDIHOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26O4S.Na.H2O/c1-4-10-22(11-5-2,12-6-3)21-17(20)15-9-7-8-14(13-15)16(18)19;;/h7-9,13H,4-6,10-12H2,1-3H3,(H,18,19);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide?
sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide has a molecular weight of 366.46 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide is sourced from PubChem (CID 140685993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).