sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide

C35H55NaO8S — CID 157084592

IUPACsodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.[Na+].[OH-]
InChIInChI=1S/C35H54O7S.Na.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-41-32-27-30(35(36)37)28-33(29-32)42-26-19-25-40-31-20-22-34(23-21-31)43(2,38)39;;/h20-23,27-29H,3-19,24-26H2,1-2H3,(H,36,37);;1H2/q;+1;/p-1
InChIKeyADYGHFCAZKTWGY-UHFFFAOYSA-M
MW658.87 g/mol
LogP6.10
Rot. Bonds26

About sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide

sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide (PubChem CID 157084592) has the molecular formula C35H55NaO8S and a molecular weight of 658.87 g/mol. Its IUPAC name is sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
PubChem CID157084592
Molecular FormulaC35H55NaO8S
Molecular Weight658.87 g/mol
Exact Mass658.35
IUPAC Namesodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.[Na+].[OH-]
InChIInChI=1S/C35H54O7S.Na.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-41-32-27-30(35(36)37)28-33(29-32)42-26-19-25-40-31-20-22-34(23-21-31)43(2,38)39;;/h20-23,27-29H,3-19,24-26H2,1-2H3,(H,36,37);;1H2/q;+1;/p-1
InChIKeyADYGHFCAZKTWGY-UHFFFAOYSA-M
XLogP6.10
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
ethane;4-octoxybenzoic acid
CID 144740890
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
sodium 4-undecoxybenzenesulfonate
CID 139816425
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
3-(3-heptoxypropoxy)benzoic acid
CID 63530132

Frequently Asked Questions

What is the IUPAC name of sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide?
The IUPAC name of sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide (CID 157084592) is sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide.
What is the SMILES notation for sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide?
The canonical SMILES for sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide is CCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.[Na+].[OH-].
What is the InChIKey of sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide?
The InChIKey is ADYGHFCAZKTWGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H54O7S.Na.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-41-32-27-30(35(36)37)28-33(29-32)42-26-19-25-40-31-20-22-34(23-21-31)43(2,38)39;;/h20-23,27-29H,3-19,24-26H2,1-2H3,(H,36,37);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide?
sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide has a molecular weight of 658.87 g/mol, XLogP of 6.10, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide is sourced from PubChem (CID 157084592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).