sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid

C16H23NaO7S — CID 173139369

IUPACsodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid
SMILESCCCCC(CCC)OC(=O)c1ccc(C(=O)O)cc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H22O7S.Na.H/c1-3-5-7-12(6-4-2)23-16(19)13-9-8-11(15(17)18)10-14(13)24(20,21)22;;/h8-10,12H,3-7H2,1-2H3,(H,17,18)(H,20,21,22);;/q;+1;-1
InChIKeyUWCNTPGYJMELFM-UHFFFAOYSA-N
MW382.41 g/mol
LogP0.26
Rot. Bonds9

About sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid

sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid (PubChem CID 173139369) has the molecular formula C16H23NaO7S and a molecular weight of 382.41 g/mol. Its IUPAC name is sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid.

Molecular Properties

Compound Namesodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid
PubChem CID173139369
Molecular FormulaC16H23NaO7S
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC Namesodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid
SMILESCCCCC(CCC)OC(=O)c1ccc(C(=O)O)cc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C16H22O7S.Na.H/c1-3-5-7-12(6-4-2)23-16(19)13-9-8-11(15(17)18)10-14(13)24(20,21)22;;/h8-10,12H,3-7H2,1-2H3,(H,17,18)(H,20,21,22);;/q;+1;-1
InChIKeyUWCNTPGYJMELFM-UHFFFAOYSA-N
XLogP0.26
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
4-(12,12-dibutylhexadecoxycarbonyl)-3-sulfobenzoic acid
CID 158719452
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
potassium;4-(2,3-dimethylbutan-2-yloxycarbonyl)-3-sulfobenzoic acid;hydride
CID 173139453
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
CID 87698149
CID 87698149
sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid?
The IUPAC name of sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid (CID 173139369) is sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid.
What is the SMILES notation for sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid?
The canonical SMILES for sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid is CCCCC(CCC)OC(=O)c1ccc(C(=O)O)cc1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid?
The InChIKey is UWCNTPGYJMELFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7S.Na.H/c1-3-5-7-12(6-4-2)23-16(19)13-9-8-11(15(17)18)10-14(13)24(20,21)22;;/h8-10,12H,3-7H2,1-2H3,(H,17,18)(H,20,21,22);;/q;+1;-1.
What are the key properties of sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid?
sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid has a molecular weight of 382.41 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-octan-4-yloxycarbonyl-3-sulfobenzoic acid is sourced from PubChem (CID 173139369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).