sodium 3-heptyl-5-phenoxy-4-sulfophenolate

C19H23NaO5S — CID 101291681

IUPACsodium 3-heptyl-5-phenoxy-4-sulfophenolate
SMILESCCCCCCCc1cc([O-])cc(Oc2ccccc2)c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-7-10-15-13-16(20)14-18(19(15)25(21,22)23)24-17-11-8-6-9-12-17;/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyAUPZQNYEWJPJER-UHFFFAOYSA-M
MW386.44 g/mol
LogP1.32
Rot. Bonds9

About sodium 3-heptyl-5-phenoxy-4-sulfophenolate

sodium 3-heptyl-5-phenoxy-4-sulfophenolate (PubChem CID 101291681) has the molecular formula C19H23NaO5S and a molecular weight of 386.44 g/mol. Its IUPAC name is sodium 3-heptyl-5-phenoxy-4-sulfophenolate.

Molecular Properties

Compound Namesodium 3-heptyl-5-phenoxy-4-sulfophenolate
PubChem CID101291681
Molecular FormulaC19H23NaO5S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Namesodium 3-heptyl-5-phenoxy-4-sulfophenolate
SMILESCCCCCCCc1cc([O-])cc(Oc2ccccc2)c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C19H24O5S.Na/c1-2-3-4-5-7-10-15-13-16(20)14-18(19(15)25(21,22)23)24-17-11-8-6-9-12-17;/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyAUPZQNYEWJPJER-UHFFFAOYSA-M
XLogP1.32
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-phenoxy-2-sulfo-3-tridecylphenolate
CID 101296415
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
potassium 5-octyl-3-phenoxy-2-sulfophenolate
CID 101293714
potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
CID 101297110
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
2-hydroxy-6-phenoxy-4-undecylbenzenesulfonic acid
CID 101295414
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508

Frequently Asked Questions

What is the IUPAC name of sodium 3-heptyl-5-phenoxy-4-sulfophenolate?
The IUPAC name of sodium 3-heptyl-5-phenoxy-4-sulfophenolate (CID 101291681) is sodium 3-heptyl-5-phenoxy-4-sulfophenolate.
What is the SMILES notation for sodium 3-heptyl-5-phenoxy-4-sulfophenolate?
The canonical SMILES for sodium 3-heptyl-5-phenoxy-4-sulfophenolate is CCCCCCCc1cc([O-])cc(Oc2ccccc2)c1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-heptyl-5-phenoxy-4-sulfophenolate?
The InChIKey is AUPZQNYEWJPJER-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24O5S.Na/c1-2-3-4-5-7-10-15-13-16(20)14-18(19(15)25(21,22)23)24-17-11-8-6-9-12-17;/h6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 3-heptyl-5-phenoxy-4-sulfophenolate?
sodium 3-heptyl-5-phenoxy-4-sulfophenolate has a molecular weight of 386.44 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-heptyl-5-phenoxy-4-sulfophenolate is sourced from PubChem (CID 101291681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).