sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid

C14H23NaO4S — CID 173132600

IUPACsodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOCCCCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C14H22O4S.Na.H/c15-19(16,17)13-7-6-12-18-11-5-4-10-14-8-2-1-3-9-14;;/h1-3,8-9H,4-7,10-13H2,(H,15,16,17);;/q;+1;-1
InChIKeySBBHIWICMMEVHK-UHFFFAOYSA-N
MW310.39 g/mol
LogP-0.19
Rot. Bonds10

About sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid

sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid (PubChem CID 173132600) has the molecular formula C14H23NaO4S and a molecular weight of 310.39 g/mol. Its IUPAC name is sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
PubChem CID173132600
Molecular FormulaC14H23NaO4S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Namesodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOCCCCc1ccccc1.[H-].[Na+]
InChIInChI=1S/C14H22O4S.Na.H/c15-19(16,17)13-7-6-12-18-11-5-4-10-14-8-2-1-3-9-14;;/h1-3,8-9H,4-7,10-13H2,(H,15,16,17);;/q;+1;-1
InChIKeySBBHIWICMMEVHK-UHFFFAOYSA-N
XLogP-0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

10-phenyldecane-1-sulfonic acid
CID 58984189
8-(8-phenyloctoxy)octylbenzene
CID 56628536
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
2-(4-phenylbutoxy)acetic acid
CID 24769508
10-phenoxydecane-1-sulfonic acid
CID 58984193
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
4-[2-[2-[2-[2-[3-[2-[2-[2-[2-(4-sulfobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 139335910
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
10-butoxydecylbenzene
CID 151496754
4-(8-bromooctoxy)butylbenzene
CID 67807190

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid?
The IUPAC name of sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid (CID 173132600) is sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid is O=S(=O)(O)CCCCOCCCCc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid?
The InChIKey is SBBHIWICMMEVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S.Na.H/c15-19(16,17)13-7-6-12-18-11-5-4-10-14-8-2-1-3-9-14;;/h1-3,8-9H,4-7,10-13H2,(H,15,16,17);;/q;+1;-1.
What are the key properties of sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid?
sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid has a molecular weight of 310.39 g/mol, XLogP of -0.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-(4-phenylbutoxy)butane-1-sulfonic acid is sourced from PubChem (CID 173132600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).