sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate

C10H14NaO4P — CID 87702543

IUPACsodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate
SMILESCC(C)(C)c1cc[c-]c(OP(=O)(O)O)c1.[Na+]
InChIInChI=1S/C10H14O4P.Na/c1-10(2,3)8-5-4-6-9(7-8)14-15(11,12)13;/h4-5,7H,1-3H3,(H2,11,12,13);/q-1;+1
InChIKeyGMEJCHLWHUVGAI-UHFFFAOYSA-N
MW252.18 g/mol
LogP-0.74
Rot. Bonds2

About sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate

sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate (PubChem CID 87702543) has the molecular formula C10H14NaO4P and a molecular weight of 252.18 g/mol. Its IUPAC name is sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Namesodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate
PubChem CID87702543
Molecular FormulaC10H14NaO4P
Molecular Weight252.18 g/mol
Exact Mass252.05
IUPAC Namesodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate
SMILESCC(C)(C)c1cc[c-]c(OP(=O)(O)O)c1.[Na+]
InChIInChI=1S/C10H14O4P.Na/c1-10(2,3)8-5-4-6-9(7-8)14-15(11,12)13;/h4-5,7H,1-3H3,(H2,11,12,13);/q-1;+1
InChIKeyGMEJCHLWHUVGAI-UHFFFAOYSA-N
XLogP-0.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate
CID 89028733
[(3Z,7E,9Z)-6,6-dimethyl-5-methylidenedodeca-1,3,7,9,11-pentaen-2-yl] [(3E)-hexa-1,3,5-trien-3-yl] hydrogen phosphate
CID 139495312
(2,4,4-Trimethylcyclohexa-1,5-dien-1-yl) dihydrogen phosphate
CID 151547350
Oxo-(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)oxyphosphanium
CID 153870576
1,5,5-Trimethyl-2-phosphorosooxycyclohexa-1,3-diene
CID 153870577
(1,3-Dimethylcyclohexa-2,4-dien-1-yl) dihydrogen phosphate
CID 154111901
(1,4-Dimethylcyclohexa-2,4-dien-1-yl) phosphono hydrogen phosphate
CID 156700033
Bis(2,4,4-trimethylcyclohexa-1,5-dien-1-yl) hydrogen phosphate
CID 172852436
1-[6-(1-Hydroxyethylidene)-5-phosphorosooxycyclohexa-2,4-dien-1-ylidene]ethanol
CID 173411387
(5,5-Dimethyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl) dihydrogen phosphate
CID 174578012
Carbon monoxide;(4,4-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate;iron
CID 11315546
(4,4-Dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
CID 11315547

Frequently Asked Questions

What is the IUPAC name of sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate?
The IUPAC name of sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate (CID 87702543) is sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate.
What is the SMILES notation for sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate?
The canonical SMILES for sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate is CC(C)(C)c1cc[c-]c(OP(=O)(O)O)c1.[Na+].
What is the InChIKey of sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate?
The InChIKey is GMEJCHLWHUVGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4P.Na/c1-10(2,3)8-5-4-6-9(7-8)14-15(11,12)13;/h4-5,7H,1-3H3,(H2,11,12,13);/q-1;+1.
What are the key properties of sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate?
sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate has a molecular weight of 252.18 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-tert-butylbenzene-6-id-1-yl) dihydrogen phosphate is sourced from PubChem (CID 87702543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).