sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate

C23H33NaO6S2 — CID 175909833

IUPACsodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccccc1S(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C14H22O3S.C9H12O3S.Na/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h7-9,11-12H,2-6,10,13H2,1H3;3-7H,1-2H3,(H,10,11,12);/q;;+1/p-1
InChIKeyHVNMNYNSLDEFJW-UHFFFAOYSA-M
MW492.64 g/mol
LogP2.47
Rot. Bonds11

About sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate

sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate (PubChem CID 175909833) has the molecular formula C23H33NaO6S2 and a molecular weight of 492.64 g/mol. Its IUPAC name is sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate
PubChem CID175909833
Molecular FormulaC23H33NaO6S2
Molecular Weight492.64 g/mol
Exact Mass492.16
IUPAC Namesodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccccc1S(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C14H22O3S.C9H12O3S.Na/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h7-9,11-12H,2-6,10,13H2,1H3;3-7H,1-2H3,(H,10,11,12);/q;;+1/p-1
InChIKeyHVNMNYNSLDEFJW-UHFFFAOYSA-M
XLogP2.47
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
CID 158743784
CID 158743784
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905

Frequently Asked Questions

What is the IUPAC name of sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate?
The IUPAC name of sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate (CID 175909833) is sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate?
The canonical SMILES for sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate is CC(C)c1ccccc1S(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate?
The InChIKey is HVNMNYNSLDEFJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O3S.C9H12O3S.Na/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h7-9,11-12H,2-6,10,13H2,1H3;3-7H,1-2H3,(H,10,11,12);/q;;+1/p-1.
What are the key properties of sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate?
sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate has a molecular weight of 492.64 g/mol, XLogP of 2.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 175909833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).