benzoic acid;methane;naphthalene;sulfuric acid

C18H20O6S — CID 70453655

IUPACbenzoic acid;methane;naphthalene;sulfuric acid
SMILESC.O=C(O)c1ccccc1.O=S(=O)(O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C7H6O2.CH4.H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;8-7(9)6-4-2-1-3-5-6;;1-5(2,3)4/h1-8H;1-5H,(H,8,9);1H4;(H2,1,2,3,4)
InChIKeyGXPGQLBOOULGJB-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.21
Rot. Bonds1

About benzoic acid;methane;naphthalene;sulfuric acid

benzoic acid;methane;naphthalene;sulfuric acid (PubChem CID 70453655) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is benzoic acid;methane;naphthalene;sulfuric acid.

Molecular Properties

Compound Namebenzoic acid;methane;naphthalene;sulfuric acid
PubChem CID70453655
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Namebenzoic acid;methane;naphthalene;sulfuric acid
SMILESC.O=C(O)c1ccccc1.O=S(=O)(O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C7H6O2.CH4.H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;8-7(9)6-4-2-1-3-5-6;;1-5(2,3)4/h1-8H;1-5H,(H,8,9);1H4;(H2,1,2,3,4)
InChIKeyGXPGQLBOOULGJB-UHFFFAOYSA-N
XLogP4.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzoic acid;sulfo hydrogen sulfate
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benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
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CID 157398339
benzoic acid;chromium
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Lithium benzoate, 99%
CID 57451198
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CID 175143681

Frequently Asked Questions

What is the IUPAC name of benzoic acid;methane;naphthalene;sulfuric acid?
The IUPAC name of benzoic acid;methane;naphthalene;sulfuric acid (CID 70453655) is benzoic acid;methane;naphthalene;sulfuric acid.
What is the SMILES notation for benzoic acid;methane;naphthalene;sulfuric acid?
The canonical SMILES for benzoic acid;methane;naphthalene;sulfuric acid is C.O=C(O)c1ccccc1.O=S(=O)(O)O.c1ccc2ccccc2c1.
What is the InChIKey of benzoic acid;methane;naphthalene;sulfuric acid?
The InChIKey is GXPGQLBOOULGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C7H6O2.CH4.H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;8-7(9)6-4-2-1-3-5-6;;1-5(2,3)4/h1-8H;1-5H,(H,8,9);1H4;(H2,1,2,3,4).
What are the key properties of benzoic acid;methane;naphthalene;sulfuric acid?
benzoic acid;methane;naphthalene;sulfuric acid has a molecular weight of 364.42 g/mol, XLogP of 4.21, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methane;naphthalene;sulfuric acid is sourced from PubChem (CID 70453655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).