sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride

C14H20ClNaO5S — CID 173340109

IUPACsodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride
SMILESCCCCCCC(Cl)C(=O)Oc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C14H19ClO5S.Na.H/c1-2-3-4-5-6-13(15)14(16)20-11-7-9-12(10-8-11)21(17,18)19;;/h7-10,13H,2-6H2,1H3,(H,17,18,19);;/q;+1;-1
InChIKeyNYWUBBRYRGQVOC-UHFFFAOYSA-N
MW358.82 g/mol
LogP0.53
Rot. Bonds8

About sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride

sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride (PubChem CID 173340109) has the molecular formula C14H20ClNaO5S and a molecular weight of 358.82 g/mol. Its IUPAC name is sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride
PubChem CID173340109
Molecular FormulaC14H20ClNaO5S
Molecular Weight358.82 g/mol
Exact Mass358.06
IUPAC Namesodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride
SMILESCCCCCCC(Cl)C(=O)Oc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C14H19ClO5S.Na.H/c1-2-3-4-5-6-13(15)14(16)20-11-7-9-12(10-8-11)21(17,18)19;;/h7-10,13H,2-6H2,1H3,(H,17,18,19);;/q;+1;-1
InChIKeyNYWUBBRYRGQVOC-UHFFFAOYSA-N
XLogP0.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride?
The IUPAC name of sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride (CID 173340109) is sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride?
The canonical SMILES for sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride is CCCCCCC(Cl)C(=O)Oc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride?
The InChIKey is NYWUBBRYRGQVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5S.Na.H/c1-2-3-4-5-6-13(15)14(16)20-11-7-9-12(10-8-11)21(17,18)19;;/h7-10,13H,2-6H2,1H3,(H,17,18,19);;/q;+1;-1.
What are the key properties of sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride?
sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride has a molecular weight of 358.82 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(2-chlorooctanoyloxy)benzenesulfonic acid;hydride is sourced from PubChem (CID 173340109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).