carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate

C9H9NO5S3 — CID 174801367

IUPACcarbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc([N+](=O)[O-])cc1.S=C(S)S
InChIInChI=1S/C8H7NO5.CH2S3/c10-8(11)14-5-6-1-3-7(4-2-6)9(12)13;2-1(3)4/h1-4H,5H2,(H,10,11);(H2,2,3,4)
InChIKeyGPFOSVMIRPBROE-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.92
Rot. Bonds3

About carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate

carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate (PubChem CID 174801367) has the molecular formula C9H9NO5S3 and a molecular weight of 307.37 g/mol. Its IUPAC name is carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate.

Molecular Properties

Compound Namecarbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
PubChem CID174801367
Molecular FormulaC9H9NO5S3
Molecular Weight307.37 g/mol
Exact Mass306.96
IUPAC Namecarbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc([N+](=O)[O-])cc1.S=C(S)S
InChIInChI=1S/C8H7NO5.CH2S3/c10-8(11)14-5-6-1-3-7(4-2-6)9(12)13;2-1(3)4/h1-4H,5H2,(H,10,11);(H2,2,3,4)
InChIKeyGPFOSVMIRPBROE-UHFFFAOYSA-N
XLogP2.92
TPSA89.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960

Frequently Asked Questions

What is the IUPAC name of carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate?
The IUPAC name of carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate (CID 174801367) is carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate.
What is the SMILES notation for carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate?
The canonical SMILES for carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate is O=C(O)OCc1ccc([N+](=O)[O-])cc1.S=C(S)S.
What is the InChIKey of carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate?
The InChIKey is GPFOSVMIRPBROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5.CH2S3/c10-8(11)14-5-6-1-3-7(4-2-6)9(12)13;2-1(3)4/h1-4H,5H2,(H,10,11);(H2,2,3,4).
What are the key properties of carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate?
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate has a molecular weight of 307.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate is sourced from PubChem (CID 174801367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).