butylphosphane;methoxycarbonyl benzenesulfonate

C12H19O5PS — CID 172718499

IUPACbutylphosphane;methoxycarbonyl benzenesulfonate
SMILESCCCCP.COC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8O5S.C4H11P/c1-12-8(9)13-14(10,11)7-5-3-2-4-6-7;1-2-3-4-5/h2-6H,1H3;2-5H2,1H3
InChIKeyGEKQGWAORSVZOO-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.82
Rot. Bonds4

About butylphosphane;methoxycarbonyl benzenesulfonate

butylphosphane;methoxycarbonyl benzenesulfonate (PubChem CID 172718499) has the molecular formula C12H19O5PS and a molecular weight of 306.32 g/mol. Its IUPAC name is butylphosphane;methoxycarbonyl benzenesulfonate.

Molecular Properties

Compound Namebutylphosphane;methoxycarbonyl benzenesulfonate
PubChem CID172718499
Molecular FormulaC12H19O5PS
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Namebutylphosphane;methoxycarbonyl benzenesulfonate
SMILESCCCCP.COC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H8O5S.C4H11P/c1-12-8(9)13-14(10,11)7-5-3-2-4-6-7;1-2-3-4-5/h2-6H,1H3;2-5H2,1H3
InChIKeyGEKQGWAORSVZOO-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonyl docosanoate
CID 140514307
CID 87966251
CID 87966251
heptan-3-yl benzenesulfonate
CID 89440387
benzenesulfonyl icos-2-enoate
CID 142647317
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
azane;tetradecyl benzenesulfonate
CID 87099151
CID 158743784
CID 158743784
hexadecyl benzenesulfonate
CID 5238354
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of butylphosphane;methoxycarbonyl benzenesulfonate?
The IUPAC name of butylphosphane;methoxycarbonyl benzenesulfonate (CID 172718499) is butylphosphane;methoxycarbonyl benzenesulfonate.
What is the SMILES notation for butylphosphane;methoxycarbonyl benzenesulfonate?
The canonical SMILES for butylphosphane;methoxycarbonyl benzenesulfonate is CCCCP.COC(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of butylphosphane;methoxycarbonyl benzenesulfonate?
The InChIKey is GEKQGWAORSVZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S.C4H11P/c1-12-8(9)13-14(10,11)7-5-3-2-4-6-7;1-2-3-4-5/h2-6H,1H3;2-5H2,1H3.
What are the key properties of butylphosphane;methoxycarbonyl benzenesulfonate?
butylphosphane;methoxycarbonyl benzenesulfonate has a molecular weight of 306.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylphosphane;methoxycarbonyl benzenesulfonate is sourced from PubChem (CID 172718499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).