sodium 3-(4-sulfophenyl)propyl carbonate

C10H11NaO6S — CID 172799022

IUPACsodium 3-(4-sulfophenyl)propyl carbonate
SMILESO=C([O-])OCCCc1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C10H12O6S.Na/c11-10(12)16-7-1-2-8-3-5-9(6-4-8)17(13,14)15;/h3-6H,1-2,7H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyQPHLBKLGLGQEKD-UHFFFAOYSA-M
MW282.25 g/mol
LogP-2.77
Rot. Bonds5

About sodium 3-(4-sulfophenyl)propyl carbonate

sodium 3-(4-sulfophenyl)propyl carbonate (PubChem CID 172799022) has the molecular formula C10H11NaO6S and a molecular weight of 282.25 g/mol. Its IUPAC name is sodium 3-(4-sulfophenyl)propyl carbonate.

Molecular Properties

Compound Namesodium 3-(4-sulfophenyl)propyl carbonate
PubChem CID172799022
Molecular FormulaC10H11NaO6S
Molecular Weight282.25 g/mol
Exact Mass282.02
IUPAC Namesodium 3-(4-sulfophenyl)propyl carbonate
SMILESO=C([O-])OCCCc1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C10H12O6S.Na/c11-10(12)16-7-1-2-8-3-5-9(6-4-8)17(13,14)15;/h3-6H,1-2,7H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyQPHLBKLGLGQEKD-UHFFFAOYSA-M
XLogP-2.77
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-2.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]benzenesulfonic acid
CID 139432783
sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
CID 173354191
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
CID 102204347

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-sulfophenyl)propyl carbonate?
The IUPAC name of sodium 3-(4-sulfophenyl)propyl carbonate (CID 172799022) is sodium 3-(4-sulfophenyl)propyl carbonate.
What is the SMILES notation for sodium 3-(4-sulfophenyl)propyl carbonate?
The canonical SMILES for sodium 3-(4-sulfophenyl)propyl carbonate is O=C([O-])OCCCc1ccc(S(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium 3-(4-sulfophenyl)propyl carbonate?
The InChIKey is QPHLBKLGLGQEKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O6S.Na/c11-10(12)16-7-1-2-8-3-5-9(6-4-8)17(13,14)15;/h3-6H,1-2,7H2,(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(4-sulfophenyl)propyl carbonate?
sodium 3-(4-sulfophenyl)propyl carbonate has a molecular weight of 282.25 g/mol, XLogP of -2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-sulfophenyl)propyl carbonate is sourced from PubChem (CID 172799022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).