3-heptylsulfonylbenzoic acid

C14H20O4S — CID 43322983

IUPAC3-heptylsulfonylbenzoic acid
SMILESCCCCCCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-2-3-4-5-6-10-19(17,18)13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
InChIKeyNTOKVUUGDOQFMP-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.13
Rot. Bonds8

About 3-heptylsulfonylbenzoic acid

3-heptylsulfonylbenzoic acid (PubChem CID 43322983) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-heptylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-heptylsulfonylbenzoic acid
PubChem CID43322983
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name3-heptylsulfonylbenzoic acid
SMILESCCCCCCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-2-3-4-5-6-10-19(17,18)13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
InChIKeyNTOKVUUGDOQFMP-UHFFFAOYSA-N
XLogP3.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butylsulfonylbenzoic acid
CID 43140519
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
1-dodecylsulfonyl-3-(tribromomethylsulfonyl)benzene
CID 22887625
1-(3-propylsulfonylphenyl)pentan-1-one
CID 83957480
3-(octylsulfonylamino)benzoic acid
CID 152726076
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
3-(dihexylamino)benzoic acid
CID 139785875
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 113373975
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277

Frequently Asked Questions

What is the IUPAC name of 3-heptylsulfonylbenzoic acid?
The IUPAC name of 3-heptylsulfonylbenzoic acid (CID 43322983) is 3-heptylsulfonylbenzoic acid.
What is the SMILES notation for 3-heptylsulfonylbenzoic acid?
The canonical SMILES for 3-heptylsulfonylbenzoic acid is CCCCCCCS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-heptylsulfonylbenzoic acid?
The InChIKey is NTOKVUUGDOQFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-2-3-4-5-6-10-19(17,18)13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16).
What are the key properties of 3-heptylsulfonylbenzoic acid?
3-heptylsulfonylbenzoic acid has a molecular weight of 284.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylsulfonylbenzoic acid is sourced from PubChem (CID 43322983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).