sodium 4-(3-bromopropyl)benzenesulfonate

C9H10BrNaO3S — CID 87826363

IUPACsodium 4-(3-bromopropyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCCBr)cc1.[Na+]
InChIInChI=1S/C9H11BrO3S.Na/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13;/h3-6H,1-2,7H2,(H,11,12,13);/q;+1/p-1
InChIKeyKGAQFIZPRSKQIX-UHFFFAOYSA-M
MW301.14 g/mol
LogP-1.08
Rot. Bonds4

About sodium 4-(3-bromopropyl)benzenesulfonate

sodium 4-(3-bromopropyl)benzenesulfonate (PubChem CID 87826363) has the molecular formula C9H10BrNaO3S and a molecular weight of 301.14 g/mol. Its IUPAC name is sodium 4-(3-bromopropyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(3-bromopropyl)benzenesulfonate
PubChem CID87826363
Molecular FormulaC9H10BrNaO3S
Molecular Weight301.14 g/mol
Exact Mass299.94
IUPAC Namesodium 4-(3-bromopropyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCCBr)cc1.[Na+]
InChIInChI=1S/C9H11BrO3S.Na/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13;/h3-6H,1-2,7H2,(H,11,12,13);/q;+1/p-1
InChIKeyKGAQFIZPRSKQIX-UHFFFAOYSA-M
XLogP-1.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
4-icosylbenzenesulfonate
CID 59513322
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636
potassium 4-hentetracontylbenzenesulfonate
CID 101306579

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-bromopropyl)benzenesulfonate?
The IUPAC name of sodium 4-(3-bromopropyl)benzenesulfonate (CID 87826363) is sodium 4-(3-bromopropyl)benzenesulfonate.
What is the SMILES notation for sodium 4-(3-bromopropyl)benzenesulfonate?
The canonical SMILES for sodium 4-(3-bromopropyl)benzenesulfonate is O=S(=O)([O-])c1ccc(CCCBr)cc1.[Na+].
What is the InChIKey of sodium 4-(3-bromopropyl)benzenesulfonate?
The InChIKey is KGAQFIZPRSKQIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11BrO3S.Na/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13;/h3-6H,1-2,7H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(3-bromopropyl)benzenesulfonate?
sodium 4-(3-bromopropyl)benzenesulfonate has a molecular weight of 301.14 g/mol, XLogP of -1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-bromopropyl)benzenesulfonate is sourced from PubChem (CID 87826363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).