1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene

C14H10ClF2NO4S — CID 175039670

IUPAC1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene
SMILESCOC(=O)c1c(F)ccc(N(c2cccc(Cl)c2)S(=O)O)c1F
InChIInChI=1S/C14H10ClF2NO4S/c1-22-14(19)12-10(16)5-6-11(13(12)17)18(23(20)21)9-4-2-3-8(15)7-9/h2-7H,1H3,(H,20,21)
InChIKeyBQVLFSMQTZSSET-UHFFFAOYSA-N
MW361.75 g/mol
LogP3.68
Rot. Bonds4

About 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene

1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene (PubChem CID 175039670) has the molecular formula C14H10ClF2NO4S and a molecular weight of 361.75 g/mol. Its IUPAC name is 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene.

Molecular Properties

Compound Name1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene
PubChem CID175039670
Molecular FormulaC14H10ClF2NO4S
Molecular Weight361.75 g/mol
Exact Mass361.00
IUPAC Name1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene
SMILESCOC(=O)c1c(F)ccc(N(c2cccc(Cl)c2)S(=O)O)c1F
InChIInChI=1S/C14H10ClF2NO4S/c1-22-14(19)12-10(16)5-6-11(13(12)17)18(23(20)21)9-4-2-3-8(15)7-9/h2-7H,1H3,(H,20,21)
InChIKeyBQVLFSMQTZSSET-UHFFFAOYSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene?
The IUPAC name of 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene (CID 175039670) is 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene.
What is the SMILES notation for 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene?
The canonical SMILES for 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene is COC(=O)c1c(F)ccc(N(c2cccc(Cl)c2)S(=O)O)c1F.
What is the InChIKey of 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene?
The InChIKey is BQVLFSMQTZSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO4S/c1-22-14(19)12-10(16)5-6-11(13(12)17)18(23(20)21)9-4-2-3-8(15)7-9/h2-7H,1H3,(H,20,21).
What are the key properties of 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene?
1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene has a molecular weight of 361.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-N-sulfinoanilino)-2,4-difluoro-3-methoxycarbonylbenzene is sourced from PubChem (CID 175039670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).