3-chlorosulfonyl-4-heptoxybenzoic acid

C14H19ClO5S — CID 43327834

IUPAC3-chlorosulfonyl-4-heptoxybenzoic acid
SMILESCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO5S/c1-2-3-4-5-6-9-20-12-8-7-11(14(16)17)10-13(12)21(15,18)19/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyGDYQHSNYTVCQBD-UHFFFAOYSA-N
MW334.82 g/mol
LogP3.66
Rot. Bonds9

About 3-chlorosulfonyl-4-heptoxybenzoic acid

3-chlorosulfonyl-4-heptoxybenzoic acid (PubChem CID 43327834) has the molecular formula C14H19ClO5S and a molecular weight of 334.82 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-heptoxybenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-heptoxybenzoic acid
PubChem CID43327834
Molecular FormulaC14H19ClO5S
Molecular Weight334.82 g/mol
Exact Mass334.06
IUPAC Name3-chlorosulfonyl-4-heptoxybenzoic acid
SMILESCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H19ClO5S/c1-2-3-4-5-6-9-20-12-8-7-11(14(16)17)10-13(12)21(15,18)19/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyGDYQHSNYTVCQBD-UHFFFAOYSA-N
XLogP3.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chlorosulfonyl-4-(2-methoxyethoxy)benzoic acid
CID 43145264
3,4-di(tridecoxy)benzoic acid
CID 66940296
5-chloro-2-nonoxybenzenesulfonyl chloride
CID 63495663
2-heptoxy-5-methylbenzenesulfonyl chloride
CID 43129113
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octoxy-5-(2,3,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 86184522
2-octadecoxyterephthalic acid
CID 142668937
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-heptoxybenzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-heptoxybenzoic acid (CID 43327834) is 3-chlorosulfonyl-4-heptoxybenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-heptoxybenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-heptoxybenzoic acid is CCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-4-heptoxybenzoic acid?
The InChIKey is GDYQHSNYTVCQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5S/c1-2-3-4-5-6-9-20-12-8-7-11(14(16)17)10-13(12)21(15,18)19/h7-8,10H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 3-chlorosulfonyl-4-heptoxybenzoic acid?
3-chlorosulfonyl-4-heptoxybenzoic acid has a molecular weight of 334.82 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-heptoxybenzoic acid is sourced from PubChem (CID 43327834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).