3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid

C14H17NO12S2 — CID 139970191

IUPAC3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)c1cc(C(=O)OCCCS(=O)(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO12S2/c16-13(26-3-1-5-28(20,21)22)10-7-11(9-12(8-10)15(18)19)14(17)27-4-2-6-29(23,24)25/h7-9H,1-6H2,(H,20,21,22)(H,23,24,25)
InChIKeyIMFSJONTCJWOKI-UHFFFAOYSA-N
MW455.42 g/mol
LogP0.46
Rot. Bonds11

About 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid

3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid (PubChem CID 139970191) has the molecular formula C14H17NO12S2 and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid
PubChem CID139970191
Molecular FormulaC14H17NO12S2
Molecular Weight455.42 g/mol
Exact Mass455.02
IUPAC Name3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid
SMILESO=C(OCCCS(=O)(=O)O)c1cc(C(=O)OCCCS(=O)(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO12S2/c16-13(26-3-1-5-28(20,21)22)10-7-11(9-12(8-10)15(18)19)14(17)27-4-2-6-29(23,24)25/h7-9H,1-6H2,(H,20,21,22)(H,23,24,25)
InChIKeyIMFSJONTCJWOKI-UHFFFAOYSA-N
XLogP0.46
TPSA204.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
10-(3,5-dinitrobenzoyl)oxydecanoic acid
CID 121351031
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
2-(2,2-dimethylbutanoyloxy)ethyl 3,5-dinitrobenzoate
CID 170685915
2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate
CID 139798351
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809

Frequently Asked Questions

What is the IUPAC name of 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid (CID 139970191) is 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid is O=C(OCCCS(=O)(=O)O)c1cc(C(=O)OCCCS(=O)(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid?
The InChIKey is IMFSJONTCJWOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO12S2/c16-13(26-3-1-5-28(20,21)22)10-7-11(9-12(8-10)15(18)19)14(17)27-4-2-6-29(23,24)25/h7-9H,1-6H2,(H,20,21,22)(H,23,24,25).
What are the key properties of 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid?
3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 455.42 g/mol, XLogP of 0.46, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 139970191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).