benzenesulfonic acid;pentyl benzenesulfonate

C17H22O6S2 — CID 175439111

IUPACbenzenesulfonic acid;pentyl benzenesulfonate
SMILESCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C11H16O3S.C6H6O3S/c1-2-3-7-10-14-15(12,13)11-8-5-4-6-9-11;7-10(8,9)6-4-2-1-3-5-6/h4-6,8-9H,2-3,7,10H2,1H3;1-5H,(H,7,8,9)
InChIKeyHMQYUVGYJIHWDH-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.52
Rot. Bonds7

About benzenesulfonic acid;pentyl benzenesulfonate

benzenesulfonic acid;pentyl benzenesulfonate (PubChem CID 175439111) has the molecular formula C17H22O6S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is benzenesulfonic acid;pentyl benzenesulfonate.

Molecular Properties

Compound Namebenzenesulfonic acid;pentyl benzenesulfonate
PubChem CID175439111
Molecular FormulaC17H22O6S2
Molecular Weight386.49 g/mol
Exact Mass386.09
IUPAC Namebenzenesulfonic acid;pentyl benzenesulfonate
SMILESCCCCCOS(=O)(=O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C11H16O3S.C6H6O3S/c1-2-3-7-10-14-15(12,13)11-8-5-4-6-9-11;7-10(8,9)6-4-2-1-3-5-6/h4-6,8-9H,2-3,7,10H2,1H3;1-5H,(H,7,8,9)
InChIKeyHMQYUVGYJIHWDH-UHFFFAOYSA-N
XLogP3.52
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.52
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;pentyl benzenesulfonate?
The IUPAC name of benzenesulfonic acid;pentyl benzenesulfonate (CID 175439111) is benzenesulfonic acid;pentyl benzenesulfonate.
What is the SMILES notation for benzenesulfonic acid;pentyl benzenesulfonate?
The canonical SMILES for benzenesulfonic acid;pentyl benzenesulfonate is CCCCCOS(=O)(=O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;pentyl benzenesulfonate?
The InChIKey is HMQYUVGYJIHWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S.C6H6O3S/c1-2-3-7-10-14-15(12,13)11-8-5-4-6-9-11;7-10(8,9)6-4-2-1-3-5-6/h4-6,8-9H,2-3,7,10H2,1H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;pentyl benzenesulfonate?
benzenesulfonic acid;pentyl benzenesulfonate has a molecular weight of 386.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;pentyl benzenesulfonate is sourced from PubChem (CID 175439111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).