(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid

C27H46BrNO8S — CID 158982491

IUPAC(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].CCC[C@@H](Br)C(=O)O
InChIInChI=1S/C22H37NO6S.C5H9BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25;1-2-3-4(6)5(7)8/h16-17,19H,2-15,18H2,1H3,(H,26,27,28);4H,2-3H2,1H3,(H,7,8)/t;4-/m.1/s1
InChIKeyJPEHYPYPFXSHJI-FZSMXKCYSA-N
MW624.64 g/mol
LogP8.34
Rot. Bonds21

About (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid

(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid (PubChem CID 158982491) has the molecular formula C27H46BrNO8S and a molecular weight of 624.64 g/mol. Its IUPAC name is (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid
PubChem CID158982491
Molecular FormulaC27H46BrNO8S
Molecular Weight624.64 g/mol
Exact Mass623.21
IUPAC Name(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].CCC[C@@H](Br)C(=O)O
InChIInChI=1S/C22H37NO6S.C5H9BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25;1-2-3-4(6)5(7)8/h16-17,19H,2-15,18H2,1H3,(H,26,27,28);4H,2-3H2,1H3,(H,7,8)/t;4-/m.1/s1
InChIKeyJPEHYPYPFXSHJI-FZSMXKCYSA-N
XLogP8.34
TPSA144.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
CID 19375116
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
2-nitro-6-octadecoxybenzoic acid
CID 68844040
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
CID 167530155

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid?
The IUPAC name of (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid (CID 158982491) is (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid.
What is the SMILES notation for (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid?
The canonical SMILES for (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid is CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].CCC[C@@H](Br)C(=O)O.
What is the InChIKey of (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid?
The InChIKey is JPEHYPYPFXSHJI-FZSMXKCYSA-N. The full InChI is InChI=1S/C22H37NO6S.C5H9BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25;1-2-3-4(6)5(7)8/h16-17,19H,2-15,18H2,1H3,(H,26,27,28);4H,2-3H2,1H3,(H,7,8)/t;4-/m.1/s1.
What are the key properties of (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid?
(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid has a molecular weight of 624.64 g/mol, XLogP of 8.34, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 158982491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).